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2004.07697
Francesco Napolitano
Francesco Napolitano, Gennaro Gambardella, Diego Carrella, Xin Gao, Diego di Bernardo
Computational Drug Repositioning and Elucidation of Mechanism of Action of Compounds against SARS-CoV-2
null
null
null
null
q-bio.GN q-bio.MN
http://creativecommons.org/licenses/by-nc-sa/4.0/
The COVID-19 crisis called for rapid reaction from all the fields of biomedical research. Traditional drug development involves time consuming pipelines that conflict with the urgence of identifying effective therapies during a health and economic emergency. Drug repositioning, that is the discovery of new clinical applications for drugs already approved for different therapeutic contexts, could provide an effective shortcut to bring COVID-19 treatments to the bedside in a timely manner. Moreover, computational approaches can help accelerate the process even further. Here we present the application of computational drug repositioning tools based on transcriptomics data to identify drugs that are potentially able to counteract SARS-CoV-2 infection, and also to provide insights on their mode of action. We believe that mucolytics and HDAC inhibitors warrant further investigation. In addition, we found that the DNA Mismatch repair pathway is strongly modulated by drugs with experimental in vitro activity against SARS-CoV-2 infection. Both full results and methods are publicly available.
[ { "created": "Thu, 16 Apr 2020 15:11:08 GMT", "version": "v1" }, { "created": "Mon, 4 May 2020 22:32:51 GMT", "version": "v2" } ]
2020-05-06
[ [ "Napolitano", "Francesco", "" ], [ "Gambardella", "Gennaro", "" ], [ "Carrella", "Diego", "" ], [ "Gao", "Xin", "" ], [ "di Bernardo", "Diego", "" ] ]
The COVID-19 crisis called for rapid reaction from all the fields of biomedical research. Traditional drug development involves time consuming pipelines that conflict with the urgence of identifying effective therapies during a health and economic emergency. Drug repositioning, that is the discovery of new clinical applications for drugs already approved for different therapeutic contexts, could provide an effective shortcut to bring COVID-19 treatments to the bedside in a timely manner. Moreover, computational approaches can help accelerate the process even further. Here we present the application of computational drug repositioning tools based on transcriptomics data to identify drugs that are potentially able to counteract SARS-CoV-2 infection, and also to provide insights on their mode of action. We believe that mucolytics and HDAC inhibitors warrant further investigation. In addition, we found that the DNA Mismatch repair pathway is strongly modulated by drugs with experimental in vitro activity against SARS-CoV-2 infection. Both full results and methods are publicly available.
2009.11599
Michael Hendriksen
Michael Hendriksen, Julia A. Shore
Phylosymmetric algebras: mathematical properties of a new tool in phylogenetics
12 pages, 3 figures
null
null
null
q-bio.PE math.CO
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In phylogenetics it is of interest for rate matrix sets to satisfy closure under matrix multiplication as this makes finding the set of corresponding transition matrices possible without having to compute matrix exponentials. It is also advantageous to have a small number of free parameters as this, in applications, will result in a reduction of computation time. We explore a method of building a rate matrix set from a rooted tree structure by assigning rates to internal tree nodes and states to the leaves, then defining the rate of change between two states as the rate assigned to the most recent common ancestor of those two states. We investigate the properties of these matrix sets from both a linear algebra and a graph theory perspective and show that any rate matrix set generated this way is closed under matrix multiplication. The consequences of setting two rates assigned to internal tree nodes to be equal are then considered. This methodology could be used to develop parameterised models of amino acid substitution which have a small number of parameters but convey biological meaning.
[ { "created": "Thu, 24 Sep 2020 11:04:10 GMT", "version": "v1" } ]
2020-09-25
[ [ "Hendriksen", "Michael", "" ], [ "Shore", "Julia A.", "" ] ]
In phylogenetics it is of interest for rate matrix sets to satisfy closure under matrix multiplication as this makes finding the set of corresponding transition matrices possible without having to compute matrix exponentials. It is also advantageous to have a small number of free parameters as this, in applications, will result in a reduction of computation time. We explore a method of building a rate matrix set from a rooted tree structure by assigning rates to internal tree nodes and states to the leaves, then defining the rate of change between two states as the rate assigned to the most recent common ancestor of those two states. We investigate the properties of these matrix sets from both a linear algebra and a graph theory perspective and show that any rate matrix set generated this way is closed under matrix multiplication. The consequences of setting two rates assigned to internal tree nodes to be equal are then considered. This methodology could be used to develop parameterised models of amino acid substitution which have a small number of parameters but convey biological meaning.
2006.08532
Karren Yang
Karren Yang, Samuel Goldman, Wengong Jin, Alex Lu, Regina Barzilay, Tommi Jaakkola, Caroline Uhler
Improved Conditional Flow Models for Molecule to Image Synthesis
null
null
null
null
q-bio.BM cs.CV cs.LG eess.IV q-bio.QM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular embeddings and flow-based models for image generation, we propose Mol2Image: a flow-based generative model for molecule to cell image synthesis. To generate cell features at different resolutions and scale to high-resolution images, we develop a novel multi-scale flow architecture based on a Haar wavelet image pyramid. To maximize the mutual information between the generated images and the molecular interventions, we devise a training strategy based on contrastive learning. To evaluate our model, we propose a new set of metrics for biological image generation that are robust, interpretable, and relevant to practitioners. We show quantitatively that our method learns a meaningful embedding of the molecular intervention, which is translated into an image representation reflecting the biological effects of the intervention.
[ { "created": "Mon, 15 Jun 2020 16:39:50 GMT", "version": "v1" } ]
2020-06-16
[ [ "Yang", "Karren", "" ], [ "Goldman", "Samuel", "" ], [ "Jin", "Wengong", "" ], [ "Lu", "Alex", "" ], [ "Barzilay", "Regina", "" ], [ "Jaakkola", "Tommi", "" ], [ "Uhler", "Caroline", "" ] ]
In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular embeddings and flow-based models for image generation, we propose Mol2Image: a flow-based generative model for molecule to cell image synthesis. To generate cell features at different resolutions and scale to high-resolution images, we develop a novel multi-scale flow architecture based on a Haar wavelet image pyramid. To maximize the mutual information between the generated images and the molecular interventions, we devise a training strategy based on contrastive learning. To evaluate our model, we propose a new set of metrics for biological image generation that are robust, interpretable, and relevant to practitioners. We show quantitatively that our method learns a meaningful embedding of the molecular intervention, which is translated into an image representation reflecting the biological effects of the intervention.
2111.15275
Claudius Gros
Claudius Gros
Emotions as abstract evaluation criteria in biological and artificial intelligences
Frontiers in Computational Neuroscience (in press). arXiv admin note: substantial text overlap with arXiv:1909.11700
null
null
null
q-bio.NC cs.AI
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Biological as well as advanced artificial intelligences (AIs) need to decide which goals to pursue. We review nature's solution to the time allocation problem, which is based on a continuously readjusted categorical weighting mechanism we experience introspectively as emotions. One observes phylogenetically that the available number of emotional states increases hand in hand with the cognitive capabilities of animals and that raising levels of intelligence entail ever larger sets of behavioral options. Our ability to experience a multitude of potentially conflicting feelings is in this view not a leftover of a more primitive heritage, but a generic mechanism for attributing values to behavioral options that can not be specified at birth. In this view, emotions are essential for understanding the mind. For concreteness, we propose and discuss a framework which mimics emotions on a functional level. Based on time allocation via emotional stationarity (TAES), emotions are implemented as abstract criteria, such as satisfaction, challenge and boredom, which serve to evaluate activities that have been carried out. The resulting timeline of experienced emotions is compared with the `character' of the agent, which is defined in terms of a preferred distribution of emotional states. The long-term goal of the agent, to align experience with character, is achieved by optimizing the frequency for selecting individual tasks. Upon optimization, the statistics of emotion experience becomes stationary.
[ { "created": "Tue, 30 Nov 2021 10:49:04 GMT", "version": "v1" } ]
2021-12-01
[ [ "Gros", "Claudius", "" ] ]
Biological as well as advanced artificial intelligences (AIs) need to decide which goals to pursue. We review nature's solution to the time allocation problem, which is based on a continuously readjusted categorical weighting mechanism we experience introspectively as emotions. One observes phylogenetically that the available number of emotional states increases hand in hand with the cognitive capabilities of animals and that raising levels of intelligence entail ever larger sets of behavioral options. Our ability to experience a multitude of potentially conflicting feelings is in this view not a leftover of a more primitive heritage, but a generic mechanism for attributing values to behavioral options that can not be specified at birth. In this view, emotions are essential for understanding the mind. For concreteness, we propose and discuss a framework which mimics emotions on a functional level. Based on time allocation via emotional stationarity (TAES), emotions are implemented as abstract criteria, such as satisfaction, challenge and boredom, which serve to evaluate activities that have been carried out. The resulting timeline of experienced emotions is compared with the `character' of the agent, which is defined in terms of a preferred distribution of emotional states. The long-term goal of the agent, to align experience with character, is achieved by optimizing the frequency for selecting individual tasks. Upon optimization, the statistics of emotion experience becomes stationary.
2302.04223
Florian Nill
Florian Nill
On the redundancy of birth and death rates in homogenous epidemic SIR models
9 pages, 3 figures, 2 tables. arXiv admin note: text overlap with arXiv:2301.00159
Fractal Fract. 2023, 7, 313
10.3390/fractalfract7040313
null
q-bio.PE math.DS
http://creativecommons.org/licenses/by-nc-nd/4.0/
The dynamics of fractional population sizes y_i=Y_i/N in homogeneous compartment models with time dependent total population N is analyzed. Assuming constant per capita birth and death rates the vector field Y_i'=V_i(Y) naturally projects to a vector field F_i(Y) tangent to the leaves of constant population N. A universal formula for the projected field F_i is given. In this way, in many SIR-type models with standard incidence all demographic parameters become redundant for the dynamical system y_i'=F_i(y). They may be put to zero by shifting remaining parameters appropriately. Normalizing eight examples from the literature this way, they unexpectedly become isomorphic for corresponding parameter ranges. Thus, some recently published results turn out to be already covered by papers 20 years ago.
[ { "created": "Wed, 8 Feb 2023 17:46:16 GMT", "version": "v1" }, { "created": "Thu, 9 Feb 2023 15:33:11 GMT", "version": "v2" }, { "created": "Mon, 13 Feb 2023 16:42:28 GMT", "version": "v3" }, { "created": "Fri, 14 Apr 2023 08:02:51 GMT", "version": "v4" } ]
2023-04-17
[ [ "Nill", "Florian", "" ] ]
The dynamics of fractional population sizes y_i=Y_i/N in homogeneous compartment models with time dependent total population N is analyzed. Assuming constant per capita birth and death rates the vector field Y_i'=V_i(Y) naturally projects to a vector field F_i(Y) tangent to the leaves of constant population N. A universal formula for the projected field F_i is given. In this way, in many SIR-type models with standard incidence all demographic parameters become redundant for the dynamical system y_i'=F_i(y). They may be put to zero by shifting remaining parameters appropriately. Normalizing eight examples from the literature this way, they unexpectedly become isomorphic for corresponding parameter ranges. Thus, some recently published results turn out to be already covered by papers 20 years ago.
1704.06014
Kieran Fox
Kieran C.R. Fox, Kalina Christoff
Introduction: Toward an interdisciplinary science of spontaneous thought
null
null
null
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Enormous questions still loom for the emerging science of spontaneous thought: what, exactly, is spontaneous thought? Why does our brain engage in spontaneous forms of thinking, and when is this most likely to occur? And perhaps the question most interesting and accessible from a scientific perspective: how does the brain generate, elaborate, and evaluate its own spontaneous creations? The central aim of this volume is to bring together views from neuroscience, psychology, philosophy, phenomenology, history, education, contemplative traditions, and clinical practice in order to begin to address the ubiquitous but poorly understood mental phenomena that we collectively call 'spontaneous thought.' Perhaps no other mental experience is so familiar to us in daily life, and yet so difficult to understand and explain scientifically. The present volume represents the first effort to bring such highly diverse perspectives to bear on answering the what, when, why, and how of spontaneous thought.
[ { "created": "Thu, 20 Apr 2017 04:58:42 GMT", "version": "v1" } ]
2017-04-21
[ [ "Fox", "Kieran C. R.", "" ], [ "Christoff", "Kalina", "" ] ]
Enormous questions still loom for the emerging science of spontaneous thought: what, exactly, is spontaneous thought? Why does our brain engage in spontaneous forms of thinking, and when is this most likely to occur? And perhaps the question most interesting and accessible from a scientific perspective: how does the brain generate, elaborate, and evaluate its own spontaneous creations? The central aim of this volume is to bring together views from neuroscience, psychology, philosophy, phenomenology, history, education, contemplative traditions, and clinical practice in order to begin to address the ubiquitous but poorly understood mental phenomena that we collectively call 'spontaneous thought.' Perhaps no other mental experience is so familiar to us in daily life, and yet so difficult to understand and explain scientifically. The present volume represents the first effort to bring such highly diverse perspectives to bear on answering the what, when, why, and how of spontaneous thought.
2406.10301
Jagir Hussan R
Jagir R. Hussan
12 Labours tools for developing Functional Tissue Units
null
null
null
null
q-bio.TO cs.MS math.DS
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
A brief introduction of the technical approach to model FTUs as an aggregate of cells, whose state transition dynamics are mathematically represented as port-hamiltonians or Differential Algebraic equations is presented. A python library and browser based tool to enable modellers to compose the FTU graph, specify the cellular equations and the interconnection between the cells at the level of physical quantities they exchange consistent with the technical approach is discussed.
[ { "created": "Thu, 13 Jun 2024 22:55:40 GMT", "version": "v1" } ]
2024-06-18
[ [ "Hussan", "Jagir R.", "" ] ]
A brief introduction of the technical approach to model FTUs as an aggregate of cells, whose state transition dynamics are mathematically represented as port-hamiltonians or Differential Algebraic equations is presented. A python library and browser based tool to enable modellers to compose the FTU graph, specify the cellular equations and the interconnection between the cells at the level of physical quantities they exchange consistent with the technical approach is discussed.
1811.01373
Renata Rychtarikova
K. Lonhus, D. \v{S}tys, M. Saberioon, R. Rycht\'arikov\'a
Segmentation of laterally symmetric overlapping objects: application to images of collective animal behaviour
17 pages, 4 figures
Symmetry 11(7), 866 (2019)
10.3390/sym11070866
null
q-bio.QM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Video analysis is currently the main non-intrusive method for the study of collective behavior. However, 3D-to-2D projection leads to overlapping of observed objects. The situation is further complicated by the absence of stall shapes for the majority of living objects. Fortunately, living objects often possess a certain symmetry which was used as a basis for morphological fingerprinting. This technique allowed us to record forms of symmetrical objects in a pose-invariant way. When combined with image skeletonization, this gives a robust, nonlinear, optimization-free, and fast method for detection of overlapping objects, even without any rigid pattern. This novel method was verified on fish (European bass, Dicentrarchus labrax, and tiger barbs, Puntius tetrazona) swimming in a reasonably small tank, which forced them to exhibit a large variety of shapes. Compared with manual detection, the correct number of objects was determined for up to almost $90 \%$ of overlaps, and the mean Dice-Sorensen coefficient was around $0.83$. This implies that this method is feasible in real-life applications such as toxicity testing.
[ { "created": "Sun, 4 Nov 2018 14:08:59 GMT", "version": "v1" }, { "created": "Wed, 1 May 2019 17:32:18 GMT", "version": "v2" }, { "created": "Thu, 4 Jul 2019 10:38:30 GMT", "version": "v3" } ]
2019-07-05
[ [ "Lonhus", "K.", "" ], [ "Štys", "D.", "" ], [ "Saberioon", "M.", "" ], [ "Rychtáriková", "R.", "" ] ]
Video analysis is currently the main non-intrusive method for the study of collective behavior. However, 3D-to-2D projection leads to overlapping of observed objects. The situation is further complicated by the absence of stall shapes for the majority of living objects. Fortunately, living objects often possess a certain symmetry which was used as a basis for morphological fingerprinting. This technique allowed us to record forms of symmetrical objects in a pose-invariant way. When combined with image skeletonization, this gives a robust, nonlinear, optimization-free, and fast method for detection of overlapping objects, even without any rigid pattern. This novel method was verified on fish (European bass, Dicentrarchus labrax, and tiger barbs, Puntius tetrazona) swimming in a reasonably small tank, which forced them to exhibit a large variety of shapes. Compared with manual detection, the correct number of objects was determined for up to almost $90 \%$ of overlaps, and the mean Dice-Sorensen coefficient was around $0.83$. This implies that this method is feasible in real-life applications such as toxicity testing.
1106.0143
Marianne Rooman
Jaroslav Albert, Marianne Rooman
Dynamic modeling of gene expression in prokaryotes: application to glucose-lactose diauxie in Escherichia coli
20 pages, 4 figures; Systems and Synthetic Biology 5 (2011)
null
null
null
q-bio.MN q-bio.QM q-bio.SC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Coexpression of genes or, more generally, similarity in the expression profiles poses an unsurmountable obstacle to inferring the gene regulatory network (GRN) based solely on data from DNA microarray time series. Clustering of genes with similar expression profiles allows for a course-grained view of the GRN and a probabilistic determination of the connectivity among the clusters. We present a model for the temporal evolution of a gene cluster network which takes into account interactions of gene products with genes and, through a non-constant degradation rate, with other gene products. The number of model parameters is reduced by using polynomial functions to interpolate temporal data points. In this manner, the task of parameter estimation is reduced to a system of linear algebraic equations, thus making the computation time shorter by orders of magnitude. To eliminate irrelevant networks, we test each GRN for stability with respect to parameter variations, and impose restrictions on its behavior near the steady state. We apply our model and methods to DNA microarray time series' data collected on Escherichia coli during glucose-lactose diauxie and infer the most probable cluster network for different phases of the experiment.
[ { "created": "Wed, 1 Jun 2011 10:59:20 GMT", "version": "v1" } ]
2011-06-02
[ [ "Albert", "Jaroslav", "" ], [ "Rooman", "Marianne", "" ] ]
Coexpression of genes or, more generally, similarity in the expression profiles poses an unsurmountable obstacle to inferring the gene regulatory network (GRN) based solely on data from DNA microarray time series. Clustering of genes with similar expression profiles allows for a course-grained view of the GRN and a probabilistic determination of the connectivity among the clusters. We present a model for the temporal evolution of a gene cluster network which takes into account interactions of gene products with genes and, through a non-constant degradation rate, with other gene products. The number of model parameters is reduced by using polynomial functions to interpolate temporal data points. In this manner, the task of parameter estimation is reduced to a system of linear algebraic equations, thus making the computation time shorter by orders of magnitude. To eliminate irrelevant networks, we test each GRN for stability with respect to parameter variations, and impose restrictions on its behavior near the steady state. We apply our model and methods to DNA microarray time series' data collected on Escherichia coli during glucose-lactose diauxie and infer the most probable cluster network for different phases of the experiment.
2005.03499
Youcef Mammeri
Youcef Mammeri
A reaction-diffusion system to better comprehend the unlockdown: Application of SEIR-type model with diffusion to the spatial spread of COVID-19 in France
arXiv admin note: text overlap with arXiv:2004.01805
null
null
null
q-bio.PE math.AP
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
A reaction-diffusion model was developed describing the spread of the COVID-19 virus considering the mean daily movement of susceptible, exposed and asymptomatic individuals. The model was calibrated using data on the confirmed infection and death from France as well as their initial spatial distribution. First, the system of partial differential equations is studied, then the basic reproduction number, R0 is derived. Second, numerical simulations, based on a combination of level-set and finite differences, shown the spatial spread of COVID-19 from March 16 to June 16. Finally, scenarios of unlockdown are compared according to variation of distancing, or partially spatial lockdown.
[ { "created": "Wed, 6 May 2020 09:33:39 GMT", "version": "v1" } ]
2020-05-08
[ [ "Mammeri", "Youcef", "" ] ]
A reaction-diffusion model was developed describing the spread of the COVID-19 virus considering the mean daily movement of susceptible, exposed and asymptomatic individuals. The model was calibrated using data on the confirmed infection and death from France as well as their initial spatial distribution. First, the system of partial differential equations is studied, then the basic reproduction number, R0 is derived. Second, numerical simulations, based on a combination of level-set and finite differences, shown the spatial spread of COVID-19 from March 16 to June 16. Finally, scenarios of unlockdown are compared according to variation of distancing, or partially spatial lockdown.
2405.17395
Noga Mudrik
Noga Mudrik, Ryan Ly, Oliver Ruebel, Adam S. Charles
CrEIMBO: Cross Ensemble Interactions in Multi-view Brain Observations
null
null
null
null
q-bio.NC q-bio.QM stat.ML
http://creativecommons.org/licenses/by/4.0/
Modern recordings of neural activity provide diverse observations of neurons across brain areas, behavioral conditions, and subjects -- thus presenting an exciting opportunity to reveal the fundamentals of brain-wide dynamics underlying cognitive function. Current methods, however, often fail to fully harness the richness of such data as they either provide an uninterpretable representation (e.g., via "black box" deep networks) or over-simplify the model (e.g., assume stationary dynamics or analyze each session independently). Here, instead of regarding asynchronous recordings that lack alignment in neural identity or brain areas as a limitation, we exploit these diverse views of the same brain system to learn a unified model of brain dynamics. We assume that brain observations stem from the joint activity of a set of functional neural ensembles (groups of co-active neurons) that are similar in functionality across recordings, and propose to discover the ensemble and their non-stationary dynamical interactions in a new model we term CrEIMBO (Cross-Ensemble Interactions in Multi-view Brain Observations). CrEIMBO identifies the composition of the per-session neural ensembles through graph-driven dictionary learning and models the ensemble dynamics as a latent sparse time-varying decomposition of global sub-circuits, thereby capturing non-stationary dynamics. CrEIMBO identifies multiple co-active sub-circuits while maintaining representation interpretability due to sharing sub-circuits across sessions. CrEIMBO distinguishes session-specific from global (session-invariant) computations by exploring when distinct sub-circuits are active. We demonstrate CrEIMBO's ability to recover ground truth components in synthetic data and uncover meaningful brain dynamics, capturing cross-subject and inter- and intra-area variability, in high-density electrode recordings of humans performing a memory task.
[ { "created": "Mon, 27 May 2024 17:48:32 GMT", "version": "v1" } ]
2024-05-29
[ [ "Mudrik", "Noga", "" ], [ "Ly", "Ryan", "" ], [ "Ruebel", "Oliver", "" ], [ "Charles", "Adam S.", "" ] ]
Modern recordings of neural activity provide diverse observations of neurons across brain areas, behavioral conditions, and subjects -- thus presenting an exciting opportunity to reveal the fundamentals of brain-wide dynamics underlying cognitive function. Current methods, however, often fail to fully harness the richness of such data as they either provide an uninterpretable representation (e.g., via "black box" deep networks) or over-simplify the model (e.g., assume stationary dynamics or analyze each session independently). Here, instead of regarding asynchronous recordings that lack alignment in neural identity or brain areas as a limitation, we exploit these diverse views of the same brain system to learn a unified model of brain dynamics. We assume that brain observations stem from the joint activity of a set of functional neural ensembles (groups of co-active neurons) that are similar in functionality across recordings, and propose to discover the ensemble and their non-stationary dynamical interactions in a new model we term CrEIMBO (Cross-Ensemble Interactions in Multi-view Brain Observations). CrEIMBO identifies the composition of the per-session neural ensembles through graph-driven dictionary learning and models the ensemble dynamics as a latent sparse time-varying decomposition of global sub-circuits, thereby capturing non-stationary dynamics. CrEIMBO identifies multiple co-active sub-circuits while maintaining representation interpretability due to sharing sub-circuits across sessions. CrEIMBO distinguishes session-specific from global (session-invariant) computations by exploring when distinct sub-circuits are active. We demonstrate CrEIMBO's ability to recover ground truth components in synthetic data and uncover meaningful brain dynamics, capturing cross-subject and inter- and intra-area variability, in high-density electrode recordings of humans performing a memory task.
q-bio/0502020
Gavin E. Crooks
Gavin E. Crooks, Richard E. Green and Steven E. Brenner
Pairwise alignment incorporating dipeptide covariation
null
Bioinformatics 21 3704-3710 (2005)
10.1093/bioinformatics/bti616
null
q-bio.BM q-bio.PE
null
Motivation: Standard algorithms for pairwise protein sequence alignment make the simplifying assumption that amino acid substitutions at neighboring sites are uncorrelated. This assumption allows implementation of fast algorithms for pairwise sequence alignment, but it ignores information that could conceivably increase the power of remote homolog detection. We examine the validity of this assumption by constructing extended substitution matrixes that encapsulate the observed correlations between neighboring sites, by developing an efficient and rigorous algorithm for pairwise protein sequence alignment that incorporates these local substitution correlations, and by assessing the ability of this algorithm to detect remote homologies. Results: Our analysis indicates that local correlations between substitutions are not strong on the average. Furthermore, incorporating local substitution correlations into pairwise alignment did not lead to a statistically significant improvement in remote homology detection. Therefore, the standard assumption that individual residues within protein sequences evolve independently of neighboring positions appears to be an efficient and appropriate approximation.
[ { "created": "Sat, 19 Feb 2005 23:19:16 GMT", "version": "v1" }, { "created": "Thu, 28 Jul 2005 21:56:50 GMT", "version": "v2" } ]
2014-05-27
[ [ "Crooks", "Gavin E.", "" ], [ "Green", "Richard E.", "" ], [ "Brenner", "Steven E.", "" ] ]
Motivation: Standard algorithms for pairwise protein sequence alignment make the simplifying assumption that amino acid substitutions at neighboring sites are uncorrelated. This assumption allows implementation of fast algorithms for pairwise sequence alignment, but it ignores information that could conceivably increase the power of remote homolog detection. We examine the validity of this assumption by constructing extended substitution matrixes that encapsulate the observed correlations between neighboring sites, by developing an efficient and rigorous algorithm for pairwise protein sequence alignment that incorporates these local substitution correlations, and by assessing the ability of this algorithm to detect remote homologies. Results: Our analysis indicates that local correlations between substitutions are not strong on the average. Furthermore, incorporating local substitution correlations into pairwise alignment did not lead to a statistically significant improvement in remote homology detection. Therefore, the standard assumption that individual residues within protein sequences evolve independently of neighboring positions appears to be an efficient and appropriate approximation.
q-bio/0512019
Kevin Woods
Niko Beerenwinkel, Colin N. Dewey, and Kevin M. Woods
Parametric inference of recombination in HIV genomes
20 pages, 5 figures
null
null
null
q-bio.GN q-bio.QM
null
Recombination is an important event in the evolution of HIV. It affects the global spread of the pandemic as well as evolutionary escape from host immune response and from drug therapy within single patients. Comprehensive computational methods are needed for detecting recombinant sequences in large databases, and for inferring the parental sequences. We present a hidden Markov model to annotate a query sequence as a recombinant of a given set of aligned sequences. Parametric inference is used to determine all optimal annotations for all parameters of the model. We show that the inferred annotations recover most features of established hand-curated annotations. Thus, parametric analysis of the hidden Markov model is feasible for HIV full-length genomes, and it improves the detection and annotation of recombinant forms. All computational results, reference alignments, and C++ source code are available at http://bio.math.berkeley.edu/recombination/.
[ { "created": "Thu, 8 Dec 2005 22:54:27 GMT", "version": "v1" } ]
2007-05-23
[ [ "Beerenwinkel", "Niko", "" ], [ "Dewey", "Colin N.", "" ], [ "Woods", "Kevin M.", "" ] ]
Recombination is an important event in the evolution of HIV. It affects the global spread of the pandemic as well as evolutionary escape from host immune response and from drug therapy within single patients. Comprehensive computational methods are needed for detecting recombinant sequences in large databases, and for inferring the parental sequences. We present a hidden Markov model to annotate a query sequence as a recombinant of a given set of aligned sequences. Parametric inference is used to determine all optimal annotations for all parameters of the model. We show that the inferred annotations recover most features of established hand-curated annotations. Thus, parametric analysis of the hidden Markov model is feasible for HIV full-length genomes, and it improves the detection and annotation of recombinant forms. All computational results, reference alignments, and C++ source code are available at http://bio.math.berkeley.edu/recombination/.
2004.04675
Aresh Dadlani
Aresh Dadlani, Richard O. Afolabi, Hyoyoung Jung, Khosrow Sohraby, Kiseon Kim
Deterministic Models in Epidemiology: From Modeling to Implementation
Tutorial
null
null
null
q-bio.PE math.DS physics.bio-ph
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The abrupt outbreak and transmission of biological diseases has always been a long-time concern of humankind. For long, mathematical modeling has served as a simple and yet efficient tool to investigate, predict, and control spread of communicable diseases through individuals. A myriad of works on epidemic models and their variants have been reported in the literature. For better prediction of the dynamics of a particular disease, it is important to adopt the most suitable model. In this paper, we study some of the widely-appreciated deterministic epidemic models in which the population is divided into compartments based on the health status of each individual. In particular, we provide a demographic classification of such models and study each of them in terms of mathematical formulation, near equilibrium point stability properties, and disease outbreak threshold conditions (basic reproduction ratio). Furthermore, we discuss the various influential factors that need to be considered during epidemic modeling. The main objective of this article is to provide a basic understanding of the mathematical complexity incurred in deterministic epidemic models with the aid of graphical illustrations obtained through implementation.
[ { "created": "Tue, 7 Apr 2020 20:54:27 GMT", "version": "v1" } ]
2020-04-10
[ [ "Dadlani", "Aresh", "" ], [ "Afolabi", "Richard O.", "" ], [ "Jung", "Hyoyoung", "" ], [ "Sohraby", "Khosrow", "" ], [ "Kim", "Kiseon", "" ] ]
The abrupt outbreak and transmission of biological diseases has always been a long-time concern of humankind. For long, mathematical modeling has served as a simple and yet efficient tool to investigate, predict, and control spread of communicable diseases through individuals. A myriad of works on epidemic models and their variants have been reported in the literature. For better prediction of the dynamics of a particular disease, it is important to adopt the most suitable model. In this paper, we study some of the widely-appreciated deterministic epidemic models in which the population is divided into compartments based on the health status of each individual. In particular, we provide a demographic classification of such models and study each of them in terms of mathematical formulation, near equilibrium point stability properties, and disease outbreak threshold conditions (basic reproduction ratio). Furthermore, we discuss the various influential factors that need to be considered during epidemic modeling. The main objective of this article is to provide a basic understanding of the mathematical complexity incurred in deterministic epidemic models with the aid of graphical illustrations obtained through implementation.
2312.06669
Tingting Hou
Tingting Hou, Chang Jiang and Qing Lu
An Association Test Based on Kernel-Based Neural Networks for Complex Genetic Association Analysis
34 pages, 4 figures, 3 tables
null
null
null
q-bio.QM cs.LG stat.ME
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The advent of artificial intelligence, especially the progress of deep neural networks, is expected to revolutionize genetic research and offer unprecedented potential to decode the complex relationships between genetic variants and disease phenotypes, which could mark a significant step toward improving our understanding of the disease etiology. While deep neural networks hold great promise for genetic association analysis, limited research has been focused on developing neural-network-based tests to dissect complex genotype-phenotype associations. This complexity arises from the opaque nature of neural networks and the absence of defined limiting distributions. We have previously developed a kernel-based neural network model (KNN) that synergizes the strengths of linear mixed models with conventional neural networks. KNN adopts a computationally efficient minimum norm quadratic unbiased estimator (MINQUE) algorithm and uses KNN structure to capture the complex relationship between large-scale sequencing data and a disease phenotype of interest. In the KNN framework, we introduce a MINQUE-based test to assess the joint association of genetic variants with the phenotype, which considers non-linear and non-additive effects and follows a mixture of chi-square distributions. We also construct two additional tests to evaluate and interpret linear and non-linear/non-additive genetic effects, including interaction effects. Our simulations show that our method consistently controls the type I error rate under various conditions and achieves greater power than a commonly used sequence kernel association test (SKAT), especially when involving non-linear and interaction effects. When applied to real data from the UK Biobank, our approach identified genes associated with hippocampal volume, which can be further replicated and evaluated for their role in the pathogenesis of Alzheimer's disease.
[ { "created": "Wed, 6 Dec 2023 05:02:28 GMT", "version": "v1" } ]
2023-12-13
[ [ "Hou", "Tingting", "" ], [ "Jiang", "Chang", "" ], [ "Lu", "Qing", "" ] ]
The advent of artificial intelligence, especially the progress of deep neural networks, is expected to revolutionize genetic research and offer unprecedented potential to decode the complex relationships between genetic variants and disease phenotypes, which could mark a significant step toward improving our understanding of the disease etiology. While deep neural networks hold great promise for genetic association analysis, limited research has been focused on developing neural-network-based tests to dissect complex genotype-phenotype associations. This complexity arises from the opaque nature of neural networks and the absence of defined limiting distributions. We have previously developed a kernel-based neural network model (KNN) that synergizes the strengths of linear mixed models with conventional neural networks. KNN adopts a computationally efficient minimum norm quadratic unbiased estimator (MINQUE) algorithm and uses KNN structure to capture the complex relationship between large-scale sequencing data and a disease phenotype of interest. In the KNN framework, we introduce a MINQUE-based test to assess the joint association of genetic variants with the phenotype, which considers non-linear and non-additive effects and follows a mixture of chi-square distributions. We also construct two additional tests to evaluate and interpret linear and non-linear/non-additive genetic effects, including interaction effects. Our simulations show that our method consistently controls the type I error rate under various conditions and achieves greater power than a commonly used sequence kernel association test (SKAT), especially when involving non-linear and interaction effects. When applied to real data from the UK Biobank, our approach identified genes associated with hippocampal volume, which can be further replicated and evaluated for their role in the pathogenesis of Alzheimer's disease.
q-bio/0403037
John Hertz
A. Lerchner, G. Sterner, J. Hertz and M. Ahmadi
Mean field theory for a balanced hypercolumn model of orientation selectivity in primary visual cortex
20 pages, 9 figures
null
null
null
q-bio.NC
null
We present a complete mean field theory for a balanced state of a simple model of an orientation hypercolumn. The theory is complemented by a description of a numerical procedure for solving the mean-field equations quantitatively. With our treatment, we can determine self-consistently both the firing rates and the firing correlations, without being restricted to specific neuron models. Here, we solve the analytically derived mean-field equations numerically for integrate-and-fire neurons. Several known key properties of orientation selective cortical neurons emerge naturally from the description: Irregular firing with statistics close to -- but not restricted to -- Poisson statistics; an almost linear gain function (firing frequency as a function of stimulus contrast) of the neurons within the network; and a contrast-invariant tuning width of the neuronal firing. We find that the irregularity in firing depends sensitively on synaptic strengths. If Fano factors are bigger than 1, then they are so for all stimulus orientations that elicit firing. We also find that the tuning of the noise in the input current is the same as the tuning of the external input, while that for the mean input current depends on both the external input and the intracortical connectivity.
[ { "created": "Thu, 25 Mar 2004 19:42:27 GMT", "version": "v1" } ]
2007-05-23
[ [ "Lerchner", "A.", "" ], [ "Sterner", "G.", "" ], [ "Hertz", "J.", "" ], [ "Ahmadi", "M.", "" ] ]
We present a complete mean field theory for a balanced state of a simple model of an orientation hypercolumn. The theory is complemented by a description of a numerical procedure for solving the mean-field equations quantitatively. With our treatment, we can determine self-consistently both the firing rates and the firing correlations, without being restricted to specific neuron models. Here, we solve the analytically derived mean-field equations numerically for integrate-and-fire neurons. Several known key properties of orientation selective cortical neurons emerge naturally from the description: Irregular firing with statistics close to -- but not restricted to -- Poisson statistics; an almost linear gain function (firing frequency as a function of stimulus contrast) of the neurons within the network; and a contrast-invariant tuning width of the neuronal firing. We find that the irregularity in firing depends sensitively on synaptic strengths. If Fano factors are bigger than 1, then they are so for all stimulus orientations that elicit firing. We also find that the tuning of the noise in the input current is the same as the tuning of the external input, while that for the mean input current depends on both the external input and the intracortical connectivity.
2303.05917
Susan Martonosi
Abraham Holleran and Susan E. Martonosi and Michael Veatch
International Vaccine Allocation: An Optimization Framework
32 pages, 5 figures
null
null
null
q-bio.PE math.OC
http://creativecommons.org/licenses/by/4.0/
As observed during the global SARS-CoV-2 (COVID-19) pandemic, high-income countries, such as the United States, may exhibit vaccine nationalism during a pandemic: stockpiling doses of vaccine for their own citizens and being reluctant to distribute doses of the vaccine to lower-income countries. While many cite moral objections to vaccine nationalism, vaccine inequity during a pandemic could possibly worsen the global effects of the pandemic, including in the high-income countries themselves, through the evolution of new variants of the virus. This paper uses the COVID-19 pandemic as a case study to identify scenarios under which it might be in a high-income nation's own interest to donate vaccine doses to another country before its own population has been fully vaccinated. We develop an extended SEIR (susceptible-exposed-infectious-recovered) epidemiological model embedded in an optimization framework and examine scenarios involving a single donor and multiple recipient (nondonor) geographic areas. We find that policies other than donor-first can delay the emergence of a more-contagious variant compared to donor-first, sometimes reducing donor-country deaths in addition to total deaths. Thus, vaccine distribution is not a zero-sum game between donor and nondonor countries: an optimization approach can achieve dramatic reduction in total deaths with only a small increase (and occasionally even a decrease) in donor-country deaths. We also identify realistic scenarios under which the optimal policy has a switching form rather than adhering to a strict priority order. The iterative linear programming approximation approach we develop can help confirm those instances when a priority policy is optimal and, when not optimal, can identify superior policies.
[ { "created": "Wed, 8 Mar 2023 22:08:47 GMT", "version": "v1" }, { "created": "Wed, 27 Sep 2023 15:51:50 GMT", "version": "v2" } ]
2023-09-28
[ [ "Holleran", "Abraham", "" ], [ "Martonosi", "Susan E.", "" ], [ "Veatch", "Michael", "" ] ]
As observed during the global SARS-CoV-2 (COVID-19) pandemic, high-income countries, such as the United States, may exhibit vaccine nationalism during a pandemic: stockpiling doses of vaccine for their own citizens and being reluctant to distribute doses of the vaccine to lower-income countries. While many cite moral objections to vaccine nationalism, vaccine inequity during a pandemic could possibly worsen the global effects of the pandemic, including in the high-income countries themselves, through the evolution of new variants of the virus. This paper uses the COVID-19 pandemic as a case study to identify scenarios under which it might be in a high-income nation's own interest to donate vaccine doses to another country before its own population has been fully vaccinated. We develop an extended SEIR (susceptible-exposed-infectious-recovered) epidemiological model embedded in an optimization framework and examine scenarios involving a single donor and multiple recipient (nondonor) geographic areas. We find that policies other than donor-first can delay the emergence of a more-contagious variant compared to donor-first, sometimes reducing donor-country deaths in addition to total deaths. Thus, vaccine distribution is not a zero-sum game between donor and nondonor countries: an optimization approach can achieve dramatic reduction in total deaths with only a small increase (and occasionally even a decrease) in donor-country deaths. We also identify realistic scenarios under which the optimal policy has a switching form rather than adhering to a strict priority order. The iterative linear programming approximation approach we develop can help confirm those instances when a priority policy is optimal and, when not optimal, can identify superior policies.
q-bio/0603033
Chih-Yuan Tseng
Chih-Yuan Tseng, Chun-Ping Yu, and HC Lee
Integrity of H1 helix in prion protein revealed by molecular dynamic simulations to be especially vulnerable to changes in the relative orientation of H1 and its S1 flank
A major revision on statistical analysis method has been made. The paper now has 23 pages, 11 figures. This work was presented at 2006 APS March meeting session K29.0004 at Baltimore, MD, USA 3/13-17, 2006. This paper has been accepted for pubcliation in European Biophysical Journal on Feb 2, 2009
null
10.1007/s00249-009-0414-4
null
q-bio.BM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In the template-assistance model, normal prion protein (PrPC), the pathogenic cause of prion diseases such as Creutzfeldt-Jakob (CJD) in human, Bovine Spongiform Encephalopathy (BSE) in cow, and scrapie in sheep, converts to infectious prion (PrPSc) through an autocatalytic process triggered by a transient interaction between PrPC and PrPSc. Conventional studies suggest the S1-H1-S2 region in PrPC to be the template of S1-S2 $\beta$-sheet in PrPSc, and the conformational conversion of PrPC into PrPSc may involve an unfolding of H1 in PrPC and its refolding into the $\beta$-sheet in PrPSc. Here we conduct a series of simulation experiments to test the idea of transient interaction of the template-assistance model. We find that the integrity of H1 in PrPC is vulnerable to a transient interaction that alters the native dihedral angles at residue Asn$^{143}$, which connects the S1 flank to H1, but not to interactions that alter the internal structure of the S1 flank, nor to those that alter the relative orientation between H1 and the S2 flank.
[ { "created": "Wed, 29 Mar 2006 07:11:33 GMT", "version": "v1" }, { "created": "Mon, 2 Feb 2009 16:55:16 GMT", "version": "v2" } ]
2009-02-03
[ [ "Tseng", "Chih-Yuan", "" ], [ "Yu", "Chun-Ping", "" ], [ "Lee", "HC", "" ] ]
In the template-assistance model, normal prion protein (PrPC), the pathogenic cause of prion diseases such as Creutzfeldt-Jakob (CJD) in human, Bovine Spongiform Encephalopathy (BSE) in cow, and scrapie in sheep, converts to infectious prion (PrPSc) through an autocatalytic process triggered by a transient interaction between PrPC and PrPSc. Conventional studies suggest the S1-H1-S2 region in PrPC to be the template of S1-S2 $\beta$-sheet in PrPSc, and the conformational conversion of PrPC into PrPSc may involve an unfolding of H1 in PrPC and its refolding into the $\beta$-sheet in PrPSc. Here we conduct a series of simulation experiments to test the idea of transient interaction of the template-assistance model. We find that the integrity of H1 in PrPC is vulnerable to a transient interaction that alters the native dihedral angles at residue Asn$^{143}$, which connects the S1 flank to H1, but not to interactions that alter the internal structure of the S1 flank, nor to those that alter the relative orientation between H1 and the S2 flank.
2203.03481
David Calhas
David Calhas, Rui Henriques
EEG to fMRI Synthesis Benefits from Attentional Graphs of Electrode Relationships
null
null
null
null
q-bio.NC cs.LG
http://creativecommons.org/licenses/by-nc-nd/4.0/
Topographical structures represent connections between entities and provide a comprehensive design of complex systems. Currently these structures are used to discover correlates of neuronal and haemodynamical activity. In this work, we incorporate them with neural processing techniques to perform regression, using electrophysiological activity to retrieve haemodynamics. To this end, we use Fourier features, attention mechanisms, shared space between modalities and incorporation of style in the latent representation. By combining these techniques, we propose several models that significantly outperform current state-of-the-art of this task in resting state and task-based recording settings. We report which EEG electrodes are the most relevant for the regression task and which relations impacted it the most. In addition, we observe that haemodynamic activity at the scalp, in contrast with sub-cortical regions, is relevant to the learned shared space. Overall, these results suggest that EEG electrode relationships are pivotal to retain information necessary for haemodynamical activity retrieval.
[ { "created": "Mon, 7 Mar 2022 15:51:36 GMT", "version": "v1" } ]
2022-03-08
[ [ "Calhas", "David", "" ], [ "Henriques", "Rui", "" ] ]
Topographical structures represent connections between entities and provide a comprehensive design of complex systems. Currently these structures are used to discover correlates of neuronal and haemodynamical activity. In this work, we incorporate them with neural processing techniques to perform regression, using electrophysiological activity to retrieve haemodynamics. To this end, we use Fourier features, attention mechanisms, shared space between modalities and incorporation of style in the latent representation. By combining these techniques, we propose several models that significantly outperform current state-of-the-art of this task in resting state and task-based recording settings. We report which EEG electrodes are the most relevant for the regression task and which relations impacted it the most. In addition, we observe that haemodynamic activity at the scalp, in contrast with sub-cortical regions, is relevant to the learned shared space. Overall, these results suggest that EEG electrode relationships are pivotal to retain information necessary for haemodynamical activity retrieval.
2001.09016
Razvan Marinescu
Razvan V. Marinescu, Neil P. Oxtoby, Alexandra L. Young, Esther E. Bron, Arthur W. Toga, Michael W. Weiner, Frederik Barkhof, Nick C. Fox, Polina Golland, Stefan Klein, Daniel C. Alexander
TADPOLE Challenge: Accurate Alzheimer's disease prediction through crowdsourced forecasting of future data
10 pages, 1 figure, 4 tables. arXiv admin note: substantial text overlap with arXiv:1805.03909
MICCAI Multimodal Brain Image Analysis Workshop, 2019
10.1007/978-3-030-32281-6_1
null
q-bio.PE eess.IV stat.AP
http://creativecommons.org/licenses/by/4.0/
The TADPOLE Challenge compares the performance of algorithms at predicting the future evolution of individuals at risk of Alzheimer's disease. TADPOLE Challenge participants train their models and algorithms on historical data from the Alzheimer's Disease Neuroimaging Initiative (ADNI) study. Participants are then required to make forecasts of three key outcomes for ADNI-3 rollover participants: clinical diagnosis, ADAS-Cog 13, and total volume of the ventricles -- which are then compared with future measurements. Strong points of the challenge are that the test data did not exist at the time of forecasting (it was acquired afterwards), and that it focuses on the challenging problem of cohort selection for clinical trials by identifying fast progressors. The submission phase of TADPOLE was open until 15 November 2017; since then data has been acquired until April 2019 from 219 subjects with 223 clinical visits and 150 Magnetic Resonance Imaging (MRI) scans, which was used for the evaluation of the participants' predictions. Thirty-three teams participated with a total of 92 submissions. No single submission was best at predicting all three outcomes. For diagnosis prediction, the best forecast (team Frog), which was based on gradient boosting, obtained a multiclass area under the receiver-operating curve (MAUC) of 0.931, while for ventricle prediction the best forecast (team EMC1), which was based on disease progression modelling and spline regression, obtained mean absolute error of 0.41% of total intracranial volume (ICV). For ADAS-Cog 13, no forecast was considerably better than the benchmark mixed effects model (BenchmarkME), provided to participants before the submission deadline. Further analysis can help understand which input features and algorithms are most suitable for Alzheimer's disease prediction and for aiding patient stratification in clinical trials.
[ { "created": "Thu, 23 Jan 2020 16:06:12 GMT", "version": "v1" } ]
2020-01-27
[ [ "Marinescu", "Razvan V.", "" ], [ "Oxtoby", "Neil P.", "" ], [ "Young", "Alexandra L.", "" ], [ "Bron", "Esther E.", "" ], [ "Toga", "Arthur W.", "" ], [ "Weiner", "Michael W.", "" ], [ "Barkhof", "Frederik", "" ], [ "Fox", "Nick C.", "" ], [ "Golland", "Polina", "" ], [ "Klein", "Stefan", "" ], [ "Alexander", "Daniel C.", "" ] ]
The TADPOLE Challenge compares the performance of algorithms at predicting the future evolution of individuals at risk of Alzheimer's disease. TADPOLE Challenge participants train their models and algorithms on historical data from the Alzheimer's Disease Neuroimaging Initiative (ADNI) study. Participants are then required to make forecasts of three key outcomes for ADNI-3 rollover participants: clinical diagnosis, ADAS-Cog 13, and total volume of the ventricles -- which are then compared with future measurements. Strong points of the challenge are that the test data did not exist at the time of forecasting (it was acquired afterwards), and that it focuses on the challenging problem of cohort selection for clinical trials by identifying fast progressors. The submission phase of TADPOLE was open until 15 November 2017; since then data has been acquired until April 2019 from 219 subjects with 223 clinical visits and 150 Magnetic Resonance Imaging (MRI) scans, which was used for the evaluation of the participants' predictions. Thirty-three teams participated with a total of 92 submissions. No single submission was best at predicting all three outcomes. For diagnosis prediction, the best forecast (team Frog), which was based on gradient boosting, obtained a multiclass area under the receiver-operating curve (MAUC) of 0.931, while for ventricle prediction the best forecast (team EMC1), which was based on disease progression modelling and spline regression, obtained mean absolute error of 0.41% of total intracranial volume (ICV). For ADAS-Cog 13, no forecast was considerably better than the benchmark mixed effects model (BenchmarkME), provided to participants before the submission deadline. Further analysis can help understand which input features and algorithms are most suitable for Alzheimer's disease prediction and for aiding patient stratification in clinical trials.
1406.4730
Michael LeVine V
Michael V. LeVine, Jose Manuel Perez-Aguilar, Harel Weinstein
N-body Information Theory (NbIT) Analysis of Rigid-Body Dynamics in Intracellular Loop 2 of the 5-HT2A Receptor
Proceedings International-Work Conference on Bioinformatics and Biomedical Engineering 2014 (IWWBIO 2014)
null
null
null
q-bio.BM physics.bio-ph
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Rigid-body motions of protein secondary structure are often implicated in mecha-nisms of protein function. In GPCRs, evidence suggests that intracellular loop 2 (IL2) contains a segment characterized as a helix when the activated receptor trig-gers downstream signaling. However, neither experimental nor computational methods are readily available to assess quantitatively the degree of collective mo-tions in such secondary structure motifs of proteins. Here we describe a new el-ement of our N-body Information Theory (NbIT) framework to address this problem. To this end we introduce total intercorrelation, a measure in infor-mation theory that can be used to describe n-body correlated dynamics between multivariate distributions, such as 3-dimensional atomic fluctuations in simula-tions of proteins. We also define two additional measures, the rigid-body fraction and correlation order, which can be determined from the decomposition of the configurational entropy. Using these measures, we analyze the dynamics of IL2 in microsecond Molecular Dynamics simulations of the 5-HT2A receptor to demonstrate the powerful features of the new analysis techniques in studying the collective motion dynamics of secondary structure motifs. The analysis reveals an intriguing difference in the extent of correlated motions in the helical segment of IL2 in the presence and absence of bound 5-HT, the endogenous agonist that ac-tivates the receptor and triggers downstream signaling, suggesting that IL2 rigid-body motions can display distinct behaviors that may discriminate functional mechanism of GPCRs.
[ { "created": "Wed, 18 Jun 2014 14:24:27 GMT", "version": "v1" } ]
2014-06-19
[ [ "LeVine", "Michael V.", "" ], [ "Perez-Aguilar", "Jose Manuel", "" ], [ "Weinstein", "Harel", "" ] ]
Rigid-body motions of protein secondary structure are often implicated in mecha-nisms of protein function. In GPCRs, evidence suggests that intracellular loop 2 (IL2) contains a segment characterized as a helix when the activated receptor trig-gers downstream signaling. However, neither experimental nor computational methods are readily available to assess quantitatively the degree of collective mo-tions in such secondary structure motifs of proteins. Here we describe a new el-ement of our N-body Information Theory (NbIT) framework to address this problem. To this end we introduce total intercorrelation, a measure in infor-mation theory that can be used to describe n-body correlated dynamics between multivariate distributions, such as 3-dimensional atomic fluctuations in simula-tions of proteins. We also define two additional measures, the rigid-body fraction and correlation order, which can be determined from the decomposition of the configurational entropy. Using these measures, we analyze the dynamics of IL2 in microsecond Molecular Dynamics simulations of the 5-HT2A receptor to demonstrate the powerful features of the new analysis techniques in studying the collective motion dynamics of secondary structure motifs. The analysis reveals an intriguing difference in the extent of correlated motions in the helical segment of IL2 in the presence and absence of bound 5-HT, the endogenous agonist that ac-tivates the receptor and triggers downstream signaling, suggesting that IL2 rigid-body motions can display distinct behaviors that may discriminate functional mechanism of GPCRs.
2201.09854
Alice Baniel
Alice Baniel and Marie J. E. Charpentier
The social microbiome: the missing mechanism mediating the sociality-fitness nexus?
1 figure
null
null
null
q-bio.PE
http://creativecommons.org/licenses/by-sa/4.0/
In many social mammals, early life social adversity and social integration largely predict individual health, lifespan and reproductive success. Efforts in identifying the physiological mechanisms mediating the relationship between the social environment and individual fitness have so far concentrated on socially-induced stress, mediated by alterations in neuroendocrine signaling and immune function. Here, we propose a much-needed alternative mechanism relying on microbially-mediated effects: social relationships with conspecifics, both in early life and adulthood, might strongly contribute both to the transmission of beneficial microbes and to diversifying host microbiomes. In turn, more valuable and diverse microbiomes would promote pathogen resistance and optimal health and thus translate into positive fitness outcomes. This mechanism relies on two emerging findings from empirical studies, namely that microbiomes (i) are largely socially transmitted via vertical and horizontal routes, and (ii) play a pervasive role in host development, physiology, metabolism, and susceptibility to pathogens. We suggest that the social transmission of microbiomes has the potential to explain the sociality-fitness nexus, to a similar - or even higher - extent than chronic social stress, in ways that have yet to be studied empirically in social mammals.
[ { "created": "Mon, 24 Jan 2022 18:19:40 GMT", "version": "v1" } ]
2022-01-25
[ [ "Baniel", "Alice", "" ], [ "Charpentier", "Marie J. E.", "" ] ]
In many social mammals, early life social adversity and social integration largely predict individual health, lifespan and reproductive success. Efforts in identifying the physiological mechanisms mediating the relationship between the social environment and individual fitness have so far concentrated on socially-induced stress, mediated by alterations in neuroendocrine signaling and immune function. Here, we propose a much-needed alternative mechanism relying on microbially-mediated effects: social relationships with conspecifics, both in early life and adulthood, might strongly contribute both to the transmission of beneficial microbes and to diversifying host microbiomes. In turn, more valuable and diverse microbiomes would promote pathogen resistance and optimal health and thus translate into positive fitness outcomes. This mechanism relies on two emerging findings from empirical studies, namely that microbiomes (i) are largely socially transmitted via vertical and horizontal routes, and (ii) play a pervasive role in host development, physiology, metabolism, and susceptibility to pathogens. We suggest that the social transmission of microbiomes has the potential to explain the sociality-fitness nexus, to a similar - or even higher - extent than chronic social stress, in ways that have yet to be studied empirically in social mammals.
1409.2051
Mike Steel Prof.
Sebastien Roch and Mike Steel
Likelihood-based tree reconstruction on a concatenation of alignments can be positively misleading
16 pages, 2 figures
Theoretical Population Biology, Volume 100, 2015, Pages 56-62
10.1016/j.tpb.2014.12.005.
null
q-bio.PE cs.CE math.PR math.ST stat.TH
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The reconstruction of a species tree from genomic data faces a double hurdle. First, the (gene) tree describing the evolution of each gene may differ from the species tree, for instance, due to incomplete lineage sorting. Second, the aligned genetic sequences at the leaves of each gene tree provide merely an imperfect estimate of the topology of the gene tree. In this note, we demonstrate formally that a basic statistical problem arises if one tries to avoid accounting for these two processes and analyses the genetic data directly via a concatenation approach. More precisely, we show that, under the multi-species coalescent with a standard site substitution model, maximum likelihood estimation on sequence data that has been concatenated across genes and performed under the incorrect assumption that all sites have evolved independently and identically on a fixed tree is a statistically inconsistent estimator of the species tree. Our results provide a formal justification of simulation results described of Kubatko and Degnan (2007) and others, and complements recent theoretical results by DeGorgio and Degnan (2010) and Chifman and Kubtako (2014).
[ { "created": "Sat, 6 Sep 2014 19:51:05 GMT", "version": "v1" } ]
2021-12-07
[ [ "Roch", "Sebastien", "" ], [ "Steel", "Mike", "" ] ]
The reconstruction of a species tree from genomic data faces a double hurdle. First, the (gene) tree describing the evolution of each gene may differ from the species tree, for instance, due to incomplete lineage sorting. Second, the aligned genetic sequences at the leaves of each gene tree provide merely an imperfect estimate of the topology of the gene tree. In this note, we demonstrate formally that a basic statistical problem arises if one tries to avoid accounting for these two processes and analyses the genetic data directly via a concatenation approach. More precisely, we show that, under the multi-species coalescent with a standard site substitution model, maximum likelihood estimation on sequence data that has been concatenated across genes and performed under the incorrect assumption that all sites have evolved independently and identically on a fixed tree is a statistically inconsistent estimator of the species tree. Our results provide a formal justification of simulation results described of Kubatko and Degnan (2007) and others, and complements recent theoretical results by DeGorgio and Degnan (2010) and Chifman and Kubtako (2014).
1611.00836
Osman Kahraman
Osman Kahraman, Peter D. Koch, William S. Klug, Christoph A. Haselwandter
Bilayer-thickness-mediated interactions between integral membrane proteins
null
Phys. Rev. E 93, 042410 (2016)
10.1103/PhysRevE.93.042410
null
q-bio.BM cond-mat.soft physics.bio-ph
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Hydrophobic thickness mismatch between integral membrane proteins and the surrounding lipid bilayer can produce lipid bilayer thickness deformations. Experiment and theory have shown that protein-induced lipid bilayer thickness deformations can yield energetically favorable bilayer-mediated interactions between integral membrane proteins, and large-scale organization of integral membrane proteins into protein clusters in cell membranes. Within the continuum elasticity theory of membranes, the energy cost of protein-induced bilayer thickness deformations can be captured by considering compression and expansion of the bilayer hydrophobic core, membrane tension, and bilayer bending, resulting in biharmonic equilibrium equations describing the shape of lipid bilayers for a given set of bilayer-protein boundary conditions. Here we develop a combined analytic and numerical methodology for the solution of the equilibrium elastic equations associated with protein-induced lipid bilayer deformations. Our methodology allows accurate prediction of thickness-mediated protein interactions for arbitrary protein symmetries at arbitrary protein separations and relative orientations. We provide exact analytic solutions for cylindrical integral membrane proteins with constant and varying hydrophobic thickness, and develop perturbative analytic solutions for non-cylindrical protein shapes. We complement these analytic solutions, and assess their accuracy, by developing both finite element and finite difference numerical solution schemes. Taken together, the work presented here puts into place an analytic and numerical framework which allows calculation of bilayer-mediated elastic interactions between integral membrane proteins for the complicated protein shapes suggested by structural biology and at the small protein separations most relevant for the crowded membrane environments provided by living cells.
[ { "created": "Wed, 2 Nov 2016 23:08:09 GMT", "version": "v1" } ]
2016-11-04
[ [ "Kahraman", "Osman", "" ], [ "Koch", "Peter D.", "" ], [ "Klug", "William S.", "" ], [ "Haselwandter", "Christoph A.", "" ] ]
Hydrophobic thickness mismatch between integral membrane proteins and the surrounding lipid bilayer can produce lipid bilayer thickness deformations. Experiment and theory have shown that protein-induced lipid bilayer thickness deformations can yield energetically favorable bilayer-mediated interactions between integral membrane proteins, and large-scale organization of integral membrane proteins into protein clusters in cell membranes. Within the continuum elasticity theory of membranes, the energy cost of protein-induced bilayer thickness deformations can be captured by considering compression and expansion of the bilayer hydrophobic core, membrane tension, and bilayer bending, resulting in biharmonic equilibrium equations describing the shape of lipid bilayers for a given set of bilayer-protein boundary conditions. Here we develop a combined analytic and numerical methodology for the solution of the equilibrium elastic equations associated with protein-induced lipid bilayer deformations. Our methodology allows accurate prediction of thickness-mediated protein interactions for arbitrary protein symmetries at arbitrary protein separations and relative orientations. We provide exact analytic solutions for cylindrical integral membrane proteins with constant and varying hydrophobic thickness, and develop perturbative analytic solutions for non-cylindrical protein shapes. We complement these analytic solutions, and assess their accuracy, by developing both finite element and finite difference numerical solution schemes. Taken together, the work presented here puts into place an analytic and numerical framework which allows calculation of bilayer-mediated elastic interactions between integral membrane proteins for the complicated protein shapes suggested by structural biology and at the small protein separations most relevant for the crowded membrane environments provided by living cells.
q-bio/0510023
Dalius Balciunas
D. Balciunas
The equilibrium theory of life evolution
4 pages
null
null
null
q-bio.PE
null
Apparent biodiversity on earth exists only if we compare different species separated from their environments. Meanwhile coexisting species have to be identical in terms of energetic interactions. Consider the biosphere as a network of chemical reactions. This leads to the conclusion that forces which drive life evolution may be found inside the process of the transformations of molecules. From the thermodynamic point of view the system of reacting particles reaches a steady state when the chemical potentials of reagents become equal. Interactions between chemical compounds taking part in concurrent reactions and the equilibration of their chemical potentials is the essence of biological evolution and its only driving force.
[ { "created": "Wed, 12 Oct 2005 06:15:05 GMT", "version": "v1" } ]
2007-05-23
[ [ "Balciunas", "D.", "" ] ]
Apparent biodiversity on earth exists only if we compare different species separated from their environments. Meanwhile coexisting species have to be identical in terms of energetic interactions. Consider the biosphere as a network of chemical reactions. This leads to the conclusion that forces which drive life evolution may be found inside the process of the transformations of molecules. From the thermodynamic point of view the system of reacting particles reaches a steady state when the chemical potentials of reagents become equal. Interactions between chemical compounds taking part in concurrent reactions and the equilibration of their chemical potentials is the essence of biological evolution and its only driving force.
1712.02449
Giuseppe Pica
Giuseppe Pica, Eugenio Piasini, Houman Safaai, Caroline A. Runyan, Mathew E. Diamond, Tommaso Fellin, Christoph Kayser, Christopher D. Harvey, Stefano Panzeri
Quantifying how much sensory information in a neural code is relevant for behavior
null
Advances in Neural Information Processing Systems 30, 3689--3699, 2017
null
null
q-bio.NC cs.IT math.IT physics.data-an
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Determining how much of the sensory information carried by a neural code contributes to behavioral performance is key to understand sensory function and neural information flow. However, there are as yet no analytical tools to compute this information that lies at the intersection between sensory coding and behavioral readout. Here we develop a novel measure, termed the information-theoretic intersection information $I_{II}(S;R;C)$, that quantifies how much of the sensory information carried by a neural response R is used for behavior during perceptual discrimination tasks. Building on the Partial Information Decomposition framework, we define $I_{II}(S;R;C)$ as the part of the mutual information between the stimulus S and the response R that also informs the consequent behavioral choice C. We compute $I_{II}(S;R;C)$ in the analysis of two experimental cortical datasets, to show how this measure can be used to compare quantitatively the contributions of spike timing and spike rates to task performance, and to identify brain areas or neural populations that specifically transform sensory information into choice.
[ { "created": "Wed, 6 Dec 2017 23:55:56 GMT", "version": "v1" } ]
2017-12-08
[ [ "Pica", "Giuseppe", "" ], [ "Piasini", "Eugenio", "" ], [ "Safaai", "Houman", "" ], [ "Runyan", "Caroline A.", "" ], [ "Diamond", "Mathew E.", "" ], [ "Fellin", "Tommaso", "" ], [ "Kayser", "Christoph", "" ], [ "Harvey", "Christopher D.", "" ], [ "Panzeri", "Stefano", "" ] ]
Determining how much of the sensory information carried by a neural code contributes to behavioral performance is key to understand sensory function and neural information flow. However, there are as yet no analytical tools to compute this information that lies at the intersection between sensory coding and behavioral readout. Here we develop a novel measure, termed the information-theoretic intersection information $I_{II}(S;R;C)$, that quantifies how much of the sensory information carried by a neural response R is used for behavior during perceptual discrimination tasks. Building on the Partial Information Decomposition framework, we define $I_{II}(S;R;C)$ as the part of the mutual information between the stimulus S and the response R that also informs the consequent behavioral choice C. We compute $I_{II}(S;R;C)$ in the analysis of two experimental cortical datasets, to show how this measure can be used to compare quantitatively the contributions of spike timing and spike rates to task performance, and to identify brain areas or neural populations that specifically transform sensory information into choice.
2306.09243
Okezue Bell
Okezue Bell, Arthur Lee, Elizabeth Engle
On Selecting Distance Metrics in $n$-Dimensional Normed Vector Spaces of Cells: A Novel Criterion and Similarity Measure Towards Efficient and Accurate Omics Analysis
Author disagreement about the preprint timeline before further testing and verification. All authors agree on withdrawal
null
null
null
q-bio.GN math.DG
http://creativecommons.org/licenses/by/4.0/
Single-cell omics enable the profiles of cells, which contain large numbers of biological features, to be quantified. Cluster analysis, a dimensionality reduction process, is used to reduce the dimensions of the data to make it computationally tractable. In these analyses, cells are represented as vectors in $n$-Dimensional space, where each dimension corresponds to a certain cell feature. The distance between cells is used as a surrogate measure of similarity, providing insight into the cell's state, function, and genetic mechanisms. However, as cell profiles are clustered in 3D or higher-dimensional space, it remains unknown which distance metric provides the most accurate spatiotemporal representation of similarity, limiting the interpretability of the data. I propose and prove a generalized proposition and set of corollaries that serve as a criterion to determine which of the standard distance measures is most accurate for conveying cell profile heterogeneity. Each distance method is evaluated via statistical, geometric, and topological proofs, which are formalized into a set of criteria. In this paper, I present the putative, first-ever method to elect the most accurate and precise distance metrics with any profiling modality, which are determined to be the Wasserstein distance and cosine similarity metrics, respectively, in general cases. I also identify special cases in which the criterion may select non-standard metrics. Combining the metric properties selected by the criterion, I develop a novel, custom, optimal distance metric that demonstrates superior computational efficiency, peak annotation, motif identification, and footprinting for transcription factor binding sites when compared with leading methods.
[ { "created": "Tue, 13 Jun 2023 01:59:56 GMT", "version": "v1" }, { "created": "Wed, 5 Jun 2024 04:54:35 GMT", "version": "v2" } ]
2024-06-06
[ [ "Bell", "Okezue", "" ], [ "Lee", "Arthur", "" ], [ "Engle", "Elizabeth", "" ] ]
Single-cell omics enable the profiles of cells, which contain large numbers of biological features, to be quantified. Cluster analysis, a dimensionality reduction process, is used to reduce the dimensions of the data to make it computationally tractable. In these analyses, cells are represented as vectors in $n$-Dimensional space, where each dimension corresponds to a certain cell feature. The distance between cells is used as a surrogate measure of similarity, providing insight into the cell's state, function, and genetic mechanisms. However, as cell profiles are clustered in 3D or higher-dimensional space, it remains unknown which distance metric provides the most accurate spatiotemporal representation of similarity, limiting the interpretability of the data. I propose and prove a generalized proposition and set of corollaries that serve as a criterion to determine which of the standard distance measures is most accurate for conveying cell profile heterogeneity. Each distance method is evaluated via statistical, geometric, and topological proofs, which are formalized into a set of criteria. In this paper, I present the putative, first-ever method to elect the most accurate and precise distance metrics with any profiling modality, which are determined to be the Wasserstein distance and cosine similarity metrics, respectively, in general cases. I also identify special cases in which the criterion may select non-standard metrics. Combining the metric properties selected by the criterion, I develop a novel, custom, optimal distance metric that demonstrates superior computational efficiency, peak annotation, motif identification, and footprinting for transcription factor binding sites when compared with leading methods.
1704.06086
Yaguang Ren
Yaguang Ren, Sixi Chen, Mengmeng Ma, Congjie Zhang, Kejie Wang, Feng Li, Wenxuan Guo, Jiatao Huang, Chao Zhang
Do ROS really slow down aging in C. elegans?
null
null
null
null
q-bio.CB
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The view that ROS slow down aging is getting popular. We here proposed an idea that aging is slowed down by secondary responses rather than ROS.
[ { "created": "Thu, 20 Apr 2017 11:16:25 GMT", "version": "v1" }, { "created": "Thu, 27 Jul 2017 03:55:58 GMT", "version": "v2" } ]
2017-07-28
[ [ "Ren", "Yaguang", "" ], [ "Chen", "Sixi", "" ], [ "Ma", "Mengmeng", "" ], [ "Zhang", "Congjie", "" ], [ "Wang", "Kejie", "" ], [ "Li", "Feng", "" ], [ "Guo", "Wenxuan", "" ], [ "Huang", "Jiatao", "" ], [ "Zhang", "Chao", "" ] ]
The view that ROS slow down aging is getting popular. We here proposed an idea that aging is slowed down by secondary responses rather than ROS.
1406.4205
Peter F. Schultz
Peter F. Schultz and Dylan M. Paiton and Wei Lu and Garrett T. Kenyon
Replicating Kernels with a Short Stride Allows Sparse Reconstructions with Fewer Independent Kernels
null
null
null
null
q-bio.QM cs.CV
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In sparse coding it is common to tile an image into nonoverlapping patches, and then use a dictionary to create a sparse representation of each tile independently. In this situation, the overcompleteness of the dictionary is the number of dictionary elements divided by the patch size. In deconvolutional neural networks (DCNs), dictionaries learned on nonoverlapping tiles are replaced by a family of convolution kernels. Hence adjacent points in the feature maps (V1 layers) have receptive fields in the image that are translations of each other. The translational distance is determined by the dimensions of V1 in comparison to the dimensions of the image space. We refer to this translational distance as the stride. We implement a type of DCN using a modified Locally Competitive Algorithm (LCA) to investigate the relationship between the number of kernels, the stride, the receptive field size, and the quality of reconstruction. We find, for example, that for 16x16-pixel receptive fields, using eight kernels and a stride of 2 leads to sparse reconstructions of comparable quality as using 512 kernels and a stride of 16 (the nonoverlapping case). We also find that for a given stride and number of kernels, the patch size does not significantly affect reconstruction quality. Instead, the learned convolution kernels have a natural support radius independent of the patch size.
[ { "created": "Tue, 17 Jun 2014 01:07:48 GMT", "version": "v1" } ]
2014-06-18
[ [ "Schultz", "Peter F.", "" ], [ "Paiton", "Dylan M.", "" ], [ "Lu", "Wei", "" ], [ "Kenyon", "Garrett T.", "" ] ]
In sparse coding it is common to tile an image into nonoverlapping patches, and then use a dictionary to create a sparse representation of each tile independently. In this situation, the overcompleteness of the dictionary is the number of dictionary elements divided by the patch size. In deconvolutional neural networks (DCNs), dictionaries learned on nonoverlapping tiles are replaced by a family of convolution kernels. Hence adjacent points in the feature maps (V1 layers) have receptive fields in the image that are translations of each other. The translational distance is determined by the dimensions of V1 in comparison to the dimensions of the image space. We refer to this translational distance as the stride. We implement a type of DCN using a modified Locally Competitive Algorithm (LCA) to investigate the relationship between the number of kernels, the stride, the receptive field size, and the quality of reconstruction. We find, for example, that for 16x16-pixel receptive fields, using eight kernels and a stride of 2 leads to sparse reconstructions of comparable quality as using 512 kernels and a stride of 16 (the nonoverlapping case). We also find that for a given stride and number of kernels, the patch size does not significantly affect reconstruction quality. Instead, the learned convolution kernels have a natural support radius independent of the patch size.
1905.02578
Philippe Robert S.
Philippe Robert
Mathematical Models of Gene Expression
null
null
null
null
q-bio.MN math.PR q-bio.QM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In this paper we analyze the equilibrium properties of a large class of stochastic processes describing the fundamental biological process within bacterial cells, {\em the production process of proteins}. Stochastic models classically used in this context to describe the time evolution of the numbers of mRNAs and proteins are presented and discussed. An extension of these models, which includes elongation phases of mRNAs and proteins, is introduced. A convergence result to equilibrium for the process associated to the number of proteins and mRNAs is proved and a representation of this equilibrium as a functional of a Poisson process in an extended state space is obtained. Explicit expressions for the first two moments of the number of mRNAs and proteins at equilibrium are derived, generalizing some classical formulas. Approximations used in the biological literature for the equilibrium distribution of the number of proteins are discussed and investigated in the light of these results. Several convergence results for the distribution of the number of proteins at equilibrium are in particular obtained under different scaling assumptions.
[ { "created": "Mon, 6 May 2019 14:25:40 GMT", "version": "v1" }, { "created": "Mon, 13 May 2019 09:13:07 GMT", "version": "v2" }, { "created": "Wed, 16 Oct 2019 09:06:11 GMT", "version": "v3" } ]
2019-10-17
[ [ "Robert", "Philippe", "" ] ]
In this paper we analyze the equilibrium properties of a large class of stochastic processes describing the fundamental biological process within bacterial cells, {\em the production process of proteins}. Stochastic models classically used in this context to describe the time evolution of the numbers of mRNAs and proteins are presented and discussed. An extension of these models, which includes elongation phases of mRNAs and proteins, is introduced. A convergence result to equilibrium for the process associated to the number of proteins and mRNAs is proved and a representation of this equilibrium as a functional of a Poisson process in an extended state space is obtained. Explicit expressions for the first two moments of the number of mRNAs and proteins at equilibrium are derived, generalizing some classical formulas. Approximations used in the biological literature for the equilibrium distribution of the number of proteins are discussed and investigated in the light of these results. Several convergence results for the distribution of the number of proteins at equilibrium are in particular obtained under different scaling assumptions.
1511.05519
Alina Gavrilut
Maricel Agop, Alina Gavrilut, Gabriel Crumpei, Mitica Craus, Vlad Birlescu
Brain dynamics through spectral-structural neuronal networks
arXiv admin note: text overlap with arXiv:0910.2741 by other authors
null
null
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Starting from the morphological-functional assumption of the fractal brain, a mathematical model is given by activating brain non-differentiable dynamics through the determinism-nondeterminism inference of the responsible mechanisms. The postulation of a scale covariance principle in Schrodinger type representation of the brain geodesics implies the spectral functionality of the brain dynamics through mechanisms of tunelling, percolation etc., while in the hydrodynamical type representation, it implies their structural functionality through mechanisms of wave schock, solitons type etc. For external constraints proportional with the states density, the fluctuations of the brain stationary dynamics activate both the spectral neuronal networks and the structural ones through a mapping principle of two distinct classes of cnoidal oscillation modes. The spectral-structural compatibility of the neuronal networks generates the communication codes of algebraic type, while the same compatibility on the solitonic component induces a strange topology (the direct product of the spectral topology and the structural one) that is responsible of the quadruple law(for instance, the nucleotide base from the human DNA structure). Implications in the elucidation of some neuropsychological mechanisms (memory location and functioning, dementia etc.) are also presented.
[ { "created": "Mon, 16 Nov 2015 08:51:47 GMT", "version": "v1" } ]
2015-11-18
[ [ "Agop", "Maricel", "" ], [ "Gavrilut", "Alina", "" ], [ "Crumpei", "Gabriel", "" ], [ "Craus", "Mitica", "" ], [ "Birlescu", "Vlad", "" ] ]
Starting from the morphological-functional assumption of the fractal brain, a mathematical model is given by activating brain non-differentiable dynamics through the determinism-nondeterminism inference of the responsible mechanisms. The postulation of a scale covariance principle in Schrodinger type representation of the brain geodesics implies the spectral functionality of the brain dynamics through mechanisms of tunelling, percolation etc., while in the hydrodynamical type representation, it implies their structural functionality through mechanisms of wave schock, solitons type etc. For external constraints proportional with the states density, the fluctuations of the brain stationary dynamics activate both the spectral neuronal networks and the structural ones through a mapping principle of two distinct classes of cnoidal oscillation modes. The spectral-structural compatibility of the neuronal networks generates the communication codes of algebraic type, while the same compatibility on the solitonic component induces a strange topology (the direct product of the spectral topology and the structural one) that is responsible of the quadruple law(for instance, the nucleotide base from the human DNA structure). Implications in the elucidation of some neuropsychological mechanisms (memory location and functioning, dementia etc.) are also presented.
2202.13365
Jes\'us Fern\'andez-S\'anchez
Marta Casanellas and Jes\'us Fern\'andez-S\'anchez and Marina Garrote-L\'opez and Marc Sabat\'e-Vidales
Designing weights for quartet-based methods when data is heterogeneous across lineages
Main article: 25 pages, 6 figures, 4 tables; 1 appendix: 22 pages, 11 figures, 7 yables
null
null
null
q-bio.PE
http://creativecommons.org/licenses/by-nc-sa/4.0/
Homogeneity across lineages is a common assumption in phylogenetics according to which nucleotide substitution rates remain constant in time and do not depend on lineages. This is a simplifying hypothesis which is often adopted to make the process of sequence evolution more tractable. However, its validity has been explored and put into question in several papers. On the other hand, dealing successfully with the general case (heterogeneity across lineages) is one of the key features of phylogenetic reconstruction methods based on algebraic tools. The goal of this paper is twofold. First, we present a new weighting system for quartets (ASAQ) based on algebraic and semi-algebraic tools, thus specially indicated to deal with data evolving under heterogeneus rates. This method combines the weights two previous methods by means of a test based on the positivity of the branch length estimated with the paralinear distance. ASAQ is statistically consistent when applied to GM data, considers rate and base composition heterogeneity among lineages and does not assume stationarity nor time-reversibility. Second, we test and compare the performance of several quartet-based methods for phylogenetic tree reconstruction (namely, Quartet Puzzling, Weight Optimization and Wilson's method) in combination with ASAQ weights and other weights based on algebraic and semi-algebraic methods or on the paralinear distance. These tests are applied to both simulated and real data and support Weight Optimization with ASAQ weights as a reliable and successful reconstruction method.
[ { "created": "Sun, 27 Feb 2022 13:42:52 GMT", "version": "v1" } ]
2022-03-01
[ [ "Casanellas", "Marta", "" ], [ "Fernández-Sánchez", "Jesús", "" ], [ "Garrote-López", "Marina", "" ], [ "Sabaté-Vidales", "Marc", "" ] ]
Homogeneity across lineages is a common assumption in phylogenetics according to which nucleotide substitution rates remain constant in time and do not depend on lineages. This is a simplifying hypothesis which is often adopted to make the process of sequence evolution more tractable. However, its validity has been explored and put into question in several papers. On the other hand, dealing successfully with the general case (heterogeneity across lineages) is one of the key features of phylogenetic reconstruction methods based on algebraic tools. The goal of this paper is twofold. First, we present a new weighting system for quartets (ASAQ) based on algebraic and semi-algebraic tools, thus specially indicated to deal with data evolving under heterogeneus rates. This method combines the weights two previous methods by means of a test based on the positivity of the branch length estimated with the paralinear distance. ASAQ is statistically consistent when applied to GM data, considers rate and base composition heterogeneity among lineages and does not assume stationarity nor time-reversibility. Second, we test and compare the performance of several quartet-based methods for phylogenetic tree reconstruction (namely, Quartet Puzzling, Weight Optimization and Wilson's method) in combination with ASAQ weights and other weights based on algebraic and semi-algebraic methods or on the paralinear distance. These tests are applied to both simulated and real data and support Weight Optimization with ASAQ weights as a reliable and successful reconstruction method.
2004.04529
Xiaohui Chen
Xiaohui Chen, Ziyi Qiu
Scenario analysis of non-pharmaceutical interventions on global COVID-19 transmissions
published in Covid Economics: Vetted and Real-Time Papers, Centre for Economic Policy Research (CEPR)
null
null
null
q-bio.PE physics.soc-ph q-bio.QM stat.AP
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
This paper introduces a dynamic panel SIR (DP-SIR) model to investigate the impact of non-pharmaceutical interventions (NPIs) on the COVID-19 transmission dynamics with panel data from 9 countries across the globe. By constructing scenarios with different combinations of NPIs, our empirical findings suggest that countries may avoid the lockdown policy with imposing school closure, mask wearing and centralized quarantine to reach similar outcomes on controlling the COVID-19 infection. Our results also suggest that, as of April 4th, 2020, certain countries such as the U.S. and Singapore may require additional measures of NPIs in order to control disease transmissions more effectively, while other countries may cautiously consider to gradually lift some NPIs to mitigate the costs to the overall economy.
[ { "created": "Tue, 7 Apr 2020 23:32:25 GMT", "version": "v1" }, { "created": "Wed, 15 Apr 2020 04:03:34 GMT", "version": "v2" }, { "created": "Fri, 4 Jun 2021 01:34:29 GMT", "version": "v3" } ]
2021-06-07
[ [ "Chen", "Xiaohui", "" ], [ "Qiu", "Ziyi", "" ] ]
This paper introduces a dynamic panel SIR (DP-SIR) model to investigate the impact of non-pharmaceutical interventions (NPIs) on the COVID-19 transmission dynamics with panel data from 9 countries across the globe. By constructing scenarios with different combinations of NPIs, our empirical findings suggest that countries may avoid the lockdown policy with imposing school closure, mask wearing and centralized quarantine to reach similar outcomes on controlling the COVID-19 infection. Our results also suggest that, as of April 4th, 2020, certain countries such as the U.S. and Singapore may require additional measures of NPIs in order to control disease transmissions more effectively, while other countries may cautiously consider to gradually lift some NPIs to mitigate the costs to the overall economy.
q-bio/0503009
Michael Sadovsky
M.A. Makarova, M.G. Sadovsky
New symmetry in nucleotide sequences
6 pages, 7 tables, 12 references
null
null
null
q-bio.GN q-bio.BM
null
Information valuable words are the strings with the significant deviation of real frequency from the expected one. The expected frequency is determined through the maximum entropy principle of the reconstructed (extended) frequency dictionary of strings composed from the shorter words. The information valuable words are found to be the complementary palindromes: they are read equally in opposite directions, if nucleotides are changed for the complementary ones (A <--> T; C <--> G) in one of them. Some properties of such symmetric words are discussed.
[ { "created": "Sat, 5 Mar 2005 05:43:43 GMT", "version": "v1" } ]
2007-05-23
[ [ "Makarova", "M. A.", "" ], [ "Sadovsky", "M. G.", "" ] ]
Information valuable words are the strings with the significant deviation of real frequency from the expected one. The expected frequency is determined through the maximum entropy principle of the reconstructed (extended) frequency dictionary of strings composed from the shorter words. The information valuable words are found to be the complementary palindromes: they are read equally in opposite directions, if nucleotides are changed for the complementary ones (A <--> T; C <--> G) in one of them. Some properties of such symmetric words are discussed.
2307.07427
R\'edoane Daoudi
R\'edoane Daoudi
Understanding AKT-mediated chemoresistance: the relationship between ion channels and AKT activation
16 pages, 1 figure
null
null
null
q-bio.SC
http://creativecommons.org/licenses/by/4.0/
Overcoming chemoresistance is a challenge for multiple chemotherapeutics agents like cisplatin. ABC transporters such as MDR1 or MRPs and PI3K/AKT pathway have been proposed as actors of chemoresistance in several cancers. In this review we describe two downstream targets of Akt: c-myc and p53 in the chemoresistance. We suggest a potential link between p53, c-myc and ABC transporters expression. Consequently a link between Akt and ABC transporters-mediated chemoresistance may exist. Finally we show that Akt activation may be Orai-dependent and/or TRPC-dependent, suggesting that these ion channels could constitute a therapeutic target in cancer.
[ { "created": "Thu, 13 Jul 2023 16:21:26 GMT", "version": "v1" } ]
2023-07-17
[ [ "Daoudi", "Rédoane", "" ] ]
Overcoming chemoresistance is a challenge for multiple chemotherapeutics agents like cisplatin. ABC transporters such as MDR1 or MRPs and PI3K/AKT pathway have been proposed as actors of chemoresistance in several cancers. In this review we describe two downstream targets of Akt: c-myc and p53 in the chemoresistance. We suggest a potential link between p53, c-myc and ABC transporters expression. Consequently a link between Akt and ABC transporters-mediated chemoresistance may exist. Finally we show that Akt activation may be Orai-dependent and/or TRPC-dependent, suggesting that these ion channels could constitute a therapeutic target in cancer.
1910.03927
Diego Bonatto
Bianca de Paula Telini, Marcelo Menoncin and Diego Bonatto
Does inter-organellar proteostasis impact yeast quality and performance during beer fermentation?
56 pages, 16 figures
null
10.3389/fgene.2020.00002
null
q-bio.SC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
During beer production, yeast generate ethanol that is exported to the extracellular environment where it accumulates. Depending on the initial carbohydrate concentration in the wort a high concentration of ethanol can be achieved in beer, often higher than 20% (v/v). It is noteworthy that the effects of elevated ethanol concentrations generated during beer fermentation resemble those of heat shock stress, with similar responses observed in both situations, such as the activation of proteostasis and protein quality control mechanisms in different cell compartments, including endoplasmic reticulum (ER), mitochondria, and cytosol. Despite the extensive published molecular and biochemical data regarding the roles of proteostasis in different organelles of yeast cells, little is known about how this mechanism impacts beer fermentation and how different proteostasis mechanisms found in ER, mitochondria, and cytosol communicate with each other during ethanol/fermentative stress. Supporting this integrative view, transcriptome data analysis was applied using publicly available information for a lager yeast strain grown under in beer production conditions. The transcriptome data indicated upregulation of genes that encode chaperones, co-chaperones, unfolded protein response elements in ER and mitochondria, ubiquitin ligases, proteasome components, N-glycosylation quality control pathway proteins, and components of processing bodies (p-bodies) and stress granules (SGs) during lager beer fermentation. Thus, the main purpose of this hypothesis and theory manuscript is to provide a concise picture of how inter-organellar proteostasis mechanisms are connected with one another and with biological processes that may modulate the viability and/or vitality of yeast populations during HG/VHG beer fermentation and serial repitching.
[ { "created": "Wed, 9 Oct 2019 12:21:00 GMT", "version": "v1" }, { "created": "Thu, 12 Dec 2019 12:39:40 GMT", "version": "v2" } ]
2020-01-08
[ [ "Telini", "Bianca de Paula", "" ], [ "Menoncin", "Marcelo", "" ], [ "Bonatto", "Diego", "" ] ]
During beer production, yeast generate ethanol that is exported to the extracellular environment where it accumulates. Depending on the initial carbohydrate concentration in the wort a high concentration of ethanol can be achieved in beer, often higher than 20% (v/v). It is noteworthy that the effects of elevated ethanol concentrations generated during beer fermentation resemble those of heat shock stress, with similar responses observed in both situations, such as the activation of proteostasis and protein quality control mechanisms in different cell compartments, including endoplasmic reticulum (ER), mitochondria, and cytosol. Despite the extensive published molecular and biochemical data regarding the roles of proteostasis in different organelles of yeast cells, little is known about how this mechanism impacts beer fermentation and how different proteostasis mechanisms found in ER, mitochondria, and cytosol communicate with each other during ethanol/fermentative stress. Supporting this integrative view, transcriptome data analysis was applied using publicly available information for a lager yeast strain grown under in beer production conditions. The transcriptome data indicated upregulation of genes that encode chaperones, co-chaperones, unfolded protein response elements in ER and mitochondria, ubiquitin ligases, proteasome components, N-glycosylation quality control pathway proteins, and components of processing bodies (p-bodies) and stress granules (SGs) during lager beer fermentation. Thus, the main purpose of this hypothesis and theory manuscript is to provide a concise picture of how inter-organellar proteostasis mechanisms are connected with one another and with biological processes that may modulate the viability and/or vitality of yeast populations during HG/VHG beer fermentation and serial repitching.
2008.03776
Zhi Huang
Zhi Huang, Paul Salama, Wei Shao, Jie Zhang, Kun Huang
Low-Rank Reorganization via Proportional Hazards Non-negative Matrix Factorization Unveils Survival Associated Gene Clusters
null
null
null
null
q-bio.QM cs.LG q-bio.GN stat.ML
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
One of the central goals in precision health is the understanding and interpretation of high-dimensional biological data to identify genes and markers associated with disease initiation, development, and outcomes. Though significant effort has been committed to harness gene expression data for multiple analyses while accounting for time-to-event modeling by including survival times, many traditional analyses have focused separately on non-negative matrix factorization (NMF) of the gene expression data matrix and survival regression with Cox proportional hazards model. In this work, Cox proportional hazards regression is integrated with NMF by imposing survival constraints. This is accomplished by jointly optimizing the Frobenius norm and partial log likelihood for events such as death or relapse. Simulation results on synthetic data demonstrated the superiority of the proposed method, when compared to other algorithms, in finding survival associated gene clusters. In addition, using human cancer gene expression data, the proposed technique can unravel critical clusters of cancer genes. The discovered gene clusters reflect rich biological implications and can help identify survival-related biomarkers. Towards the goal of precision health and cancer treatments, the proposed algorithm can help understand and interpret high-dimensional heterogeneous genomics data with accurate identification of survival-associated gene clusters.
[ { "created": "Sun, 9 Aug 2020 17:59:30 GMT", "version": "v1" }, { "created": "Thu, 17 Sep 2020 07:52:45 GMT", "version": "v2" } ]
2020-09-18
[ [ "Huang", "Zhi", "" ], [ "Salama", "Paul", "" ], [ "Shao", "Wei", "" ], [ "Zhang", "Jie", "" ], [ "Huang", "Kun", "" ] ]
One of the central goals in precision health is the understanding and interpretation of high-dimensional biological data to identify genes and markers associated with disease initiation, development, and outcomes. Though significant effort has been committed to harness gene expression data for multiple analyses while accounting for time-to-event modeling by including survival times, many traditional analyses have focused separately on non-negative matrix factorization (NMF) of the gene expression data matrix and survival regression with Cox proportional hazards model. In this work, Cox proportional hazards regression is integrated with NMF by imposing survival constraints. This is accomplished by jointly optimizing the Frobenius norm and partial log likelihood for events such as death or relapse. Simulation results on synthetic data demonstrated the superiority of the proposed method, when compared to other algorithms, in finding survival associated gene clusters. In addition, using human cancer gene expression data, the proposed technique can unravel critical clusters of cancer genes. The discovered gene clusters reflect rich biological implications and can help identify survival-related biomarkers. Towards the goal of precision health and cancer treatments, the proposed algorithm can help understand and interpret high-dimensional heterogeneous genomics data with accurate identification of survival-associated gene clusters.
2012.05071
Alastair Jamieson-Lane
Alastair Jamieson-Lane, Bernd Blasius
The Gossip Paradox: why do bacteria share genes?
27 pages, 8 figures, 1 table
null
null
null
q-bio.PE math.DS q-bio.MN
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Bacteria, in contrast to eukaryotic cells contain two types of genes: chromosomal genes that are fixed to the cell, and plasmids that are mobile genes, easily shared to other cells. The sharing of plasmid genes between individual bacteria and between bacterial lineages has contributed vastly to bacterial evolution, allowing specialized traits to `jump ship' between one lineage or species and the next. The benefits of this generosity from the point of view of both recipient and plasmid are generally understood, but come at the expense of chromosomal genes in the donor cell, which share potentially advantageous genes with their competition while receiving no benefit. Using both continuous models and agent based simulations, we demonstrate that `secretive' genes which restrict horizontal gene transfer are favored over wide range of models and parameter values. Our findings lead to a peculiar paradox: given the obvious benefits of keeping secrets, why do bacteria share information so freely?
[ { "created": "Tue, 8 Dec 2020 06:27:28 GMT", "version": "v1" } ]
2020-12-10
[ [ "Jamieson-Lane", "Alastair", "" ], [ "Blasius", "Bernd", "" ] ]
Bacteria, in contrast to eukaryotic cells contain two types of genes: chromosomal genes that are fixed to the cell, and plasmids that are mobile genes, easily shared to other cells. The sharing of plasmid genes between individual bacteria and between bacterial lineages has contributed vastly to bacterial evolution, allowing specialized traits to `jump ship' between one lineage or species and the next. The benefits of this generosity from the point of view of both recipient and plasmid are generally understood, but come at the expense of chromosomal genes in the donor cell, which share potentially advantageous genes with their competition while receiving no benefit. Using both continuous models and agent based simulations, we demonstrate that `secretive' genes which restrict horizontal gene transfer are favored over wide range of models and parameter values. Our findings lead to a peculiar paradox: given the obvious benefits of keeping secrets, why do bacteria share information so freely?
1902.00060
Peter Eastman
Peter Eastman and Vijay S. Pande
Predicting Toxicity from Gene Expression with Neural Networks
12 pages, 2 figures, 4 tables
null
null
null
q-bio.GN
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We train a neural network to predict chemical toxicity based on gene expression data. The input to the network is a full expression profile collected either in vitro from cultured cells or in vivo from live animals. The output is a set of fine grained predictions for the presence of a variety of pathological effects in treated animals. When trained on the Open TG-GATEs database it produces good results, outperforming classical models trained on the same data. This is a promising approach for efficiently screening chemicals for toxic effects, and for more accurately evaluating drug candidates based on preclinical data.
[ { "created": "Thu, 31 Jan 2019 20:20:18 GMT", "version": "v1" } ]
2019-02-04
[ [ "Eastman", "Peter", "" ], [ "Pande", "Vijay S.", "" ] ]
We train a neural network to predict chemical toxicity based on gene expression data. The input to the network is a full expression profile collected either in vitro from cultured cells or in vivo from live animals. The output is a set of fine grained predictions for the presence of a variety of pathological effects in treated animals. When trained on the Open TG-GATEs database it produces good results, outperforming classical models trained on the same data. This is a promising approach for efficiently screening chemicals for toxic effects, and for more accurately evaluating drug candidates based on preclinical data.
2401.03036
Rui Dilao
Catarina Dias and Rui Dil\~ao
Calibration of the distribution of the pair-rule proteins Even-skipped and Fushi-tarazu in the Drosophila embryo
15 pages, 10 figures
null
null
null
q-bio.QM q-bio.MN
http://creativecommons.org/licenses/by/4.0/
We modelled and calibrated the distributions of the seven-stripe patterns of Even-skipped (\textit{Eve}) and Fushi-tarazu (\textit{Ftz}) pair-rule proteins along the anteroposterior axis of the Drosophila embryo, established during early development. The regulators of \textit{Eve} and \textit{Ftz} are stripe-specific enhancers from the gap family of proteins and determine the body structure of the \textit{Drosophila} larva. We achieved remarkable data matching of the \textit{Eve} stripe pattern, and the calibrated model reproduces gap gene mutation experiments. We have identified the putative repressive combinations for five \textit{Eve} enhancers, and we have explored the relationship between \textit{Eve} and \textit{Ftz} for complementary patterns. Extended work inferring the Wingless (\textit{Wg}) fourteen stripe pattern from \textit{Eve} and \textit{Ftz} enhancers has been proposed, clarifying the hierarchical structure of \textit{Drosphila}'s genetic expression network during early development before cellularisation.
[ { "created": "Fri, 5 Jan 2024 19:19:49 GMT", "version": "v1" }, { "created": "Fri, 26 Jan 2024 15:37:18 GMT", "version": "v2" } ]
2024-01-29
[ [ "Dias", "Catarina", "" ], [ "Dilão", "Rui", "" ] ]
We modelled and calibrated the distributions of the seven-stripe patterns of Even-skipped (\textit{Eve}) and Fushi-tarazu (\textit{Ftz}) pair-rule proteins along the anteroposterior axis of the Drosophila embryo, established during early development. The regulators of \textit{Eve} and \textit{Ftz} are stripe-specific enhancers from the gap family of proteins and determine the body structure of the \textit{Drosophila} larva. We achieved remarkable data matching of the \textit{Eve} stripe pattern, and the calibrated model reproduces gap gene mutation experiments. We have identified the putative repressive combinations for five \textit{Eve} enhancers, and we have explored the relationship between \textit{Eve} and \textit{Ftz} for complementary patterns. Extended work inferring the Wingless (\textit{Wg}) fourteen stripe pattern from \textit{Eve} and \textit{Ftz} enhancers has been proposed, clarifying the hierarchical structure of \textit{Drosphila}'s genetic expression network during early development before cellularisation.
1307.4628
Sarabjeet Singh
Sarabjeet Singh, David J. Schneider and Christopher R. Myers
The structure of infectious disease outbreaks across the animal-human interface
18 pages (8 main text + 10 Appendix), 15 figures in total, currently submitted to a journal for review
null
null
null
q-bio.PE cond-mat.stat-mech
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Despite the enormous relevance of zoonotic infections to world- wide public health, and despite much effort in modeling individual zoonoses, a fundamental understanding of the disease dynamics and the nature of outbreaks arising in such systems is still lacking. We introduce a simple stochastic model of susceptible-infected- recovered dynamics in a coupled animal-human metapopulation, and solve analytically for several important properties of the cou- pled outbreaks. At early timescales, we solve for the probability and time of spillover, and the disease prevalence in the animal population at spillover as a function of model parameters. At long times, we characterize the distribution of outbreak sizes and the critical threshold for a large human outbreak, both of which show a strong dependence on the basic reproduction number in the animal population. The coupling of animal and human infection dynamics has several crucial implications, most importantly al- lowing for the possibility of large human outbreaks even when human-to-human transmission is subcritical.
[ { "created": "Tue, 16 Jul 2013 16:05:33 GMT", "version": "v1" } ]
2013-07-18
[ [ "Singh", "Sarabjeet", "" ], [ "Schneider", "David J.", "" ], [ "Myers", "Christopher R.", "" ] ]
Despite the enormous relevance of zoonotic infections to world- wide public health, and despite much effort in modeling individual zoonoses, a fundamental understanding of the disease dynamics and the nature of outbreaks arising in such systems is still lacking. We introduce a simple stochastic model of susceptible-infected- recovered dynamics in a coupled animal-human metapopulation, and solve analytically for several important properties of the cou- pled outbreaks. At early timescales, we solve for the probability and time of spillover, and the disease prevalence in the animal population at spillover as a function of model parameters. At long times, we characterize the distribution of outbreak sizes and the critical threshold for a large human outbreak, both of which show a strong dependence on the basic reproduction number in the animal population. The coupling of animal and human infection dynamics has several crucial implications, most importantly al- lowing for the possibility of large human outbreaks even when human-to-human transmission is subcritical.
1908.11267
Frederic Payan
Dominique Douguet (IPMC, UCA), Fr\'ed\'eric Payan (UCA)
SENSAAS (SENsitive Surface As A Shape): utilizing open-source algorithms for 3D point cloud alignment of molecules
null
null
null
null
q-bio.BM eess.SP
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Open-source 3D data processing libraries originally developed for computer vision and pattern recognition are used to align and compare molecular shapes and sub-shapes. Here, a shape is represented by a set of points distributed on the van der Waals surface of molecules. Each point is colored by its closest atom, which itself belongs to a user defined class. The strength of this representation is that it allows for comparisons of point clouds of different kind of chemical entities: small molecules, peptides, proteins or cavities (the negative image of the
[ { "created": "Mon, 19 Aug 2019 15:08:36 GMT", "version": "v1" } ]
2019-08-30
[ [ "Douguet", "Dominique", "", "IPMC, UCA" ], [ "Payan", "Frédéric", "", "UCA" ] ]
Open-source 3D data processing libraries originally developed for computer vision and pattern recognition are used to align and compare molecular shapes and sub-shapes. Here, a shape is represented by a set of points distributed on the van der Waals surface of molecules. Each point is colored by its closest atom, which itself belongs to a user defined class. The strength of this representation is that it allows for comparisons of point clouds of different kind of chemical entities: small molecules, peptides, proteins or cavities (the negative image of the
2201.03003
Jon Bohlin
Jon Bohlin
A simple model describing evolution of genomic GC content with random perturbations in asexually reproducing organisms
null
null
null
null
q-bio.QM
http://creativecommons.org/licenses/by/4.0/
A model is presented relating the evolution of genomic GC content over time to AT$\rightarrow$GC and GC$\rightarrow$AT mutation rates. By employing It\^o calculus it is shown that if mutation rates in asexually reproducing organisms are subject to random perturbations that can vary over time several implications follow. For instance, an extra Brownian motion term appears influencing nucleotide variability; the greater the variability of the random perturbations on the mutation rates the stronger the impact of the Brownian motion term. Reducing the influence of the random perturbations, to limit fitness decreasing and deleterious mutations, will likely imply divesting resources to genomic repair systems. The stable mutation rates seen in many organisms could thus be an evolved strategy to reduce the influence of the Brownian motion term. Furthermore, if change to genomic GC content, i.e. the GC content of variable sites or single nucleotide polymorphisms (SNPs), is just as likely to increase as to decrease, something that resembles knockout of repair enzymes and removal of selective pressures seen in evolutionary laboratory experiments, the species genome will likely decay unless infinite resources are available. These implications are solely a consequence of allowing random perturbations affect AT- and GC mutation rates and not obtainable using standard non-stochastic methodology. Finally, a connection between the model for genomic GC content evolution and the classical Luria-Delbr\"uck mutation model is presented in a stochastic setting.
[ { "created": "Sun, 9 Jan 2022 13:05:00 GMT", "version": "v1" } ]
2022-01-11
[ [ "Bohlin", "Jon", "" ] ]
A model is presented relating the evolution of genomic GC content over time to AT$\rightarrow$GC and GC$\rightarrow$AT mutation rates. By employing It\^o calculus it is shown that if mutation rates in asexually reproducing organisms are subject to random perturbations that can vary over time several implications follow. For instance, an extra Brownian motion term appears influencing nucleotide variability; the greater the variability of the random perturbations on the mutation rates the stronger the impact of the Brownian motion term. Reducing the influence of the random perturbations, to limit fitness decreasing and deleterious mutations, will likely imply divesting resources to genomic repair systems. The stable mutation rates seen in many organisms could thus be an evolved strategy to reduce the influence of the Brownian motion term. Furthermore, if change to genomic GC content, i.e. the GC content of variable sites or single nucleotide polymorphisms (SNPs), is just as likely to increase as to decrease, something that resembles knockout of repair enzymes and removal of selective pressures seen in evolutionary laboratory experiments, the species genome will likely decay unless infinite resources are available. These implications are solely a consequence of allowing random perturbations affect AT- and GC mutation rates and not obtainable using standard non-stochastic methodology. Finally, a connection between the model for genomic GC content evolution and the classical Luria-Delbr\"uck mutation model is presented in a stochastic setting.
1305.1286
Pawel Domagala
Pawel Domagala, Jolanta Hybiak, Violetta Sulzyc-Bielicka, Cezary Cybulski, Janusz Rys, Wenancjusz Domagala
KRAS mutation testing in colorectal cancer as an example of the pathologist's role in personalized targeted therapy: a practical approach
20 pages, 2 figures, 2 tables, 140 references
Polish Journal of Pathology 2012 Nov;63(3):145-64
10.5114/PJP.2012.31499
null
q-bio.GN
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Identifying targets for personalized targeted therapy is the pathologist's domain and a treasure. For decades, pathologists have had to learn, understand, adopt and implement many new laboratory techniques as they arrived on the scene. Pathologists successfully integrate the results of those tests into final pathology reports that were, and still are, the basis of clinical therapeutic decisions. The molecular methods are different but no more difficult to comprehend in the era of "kit procedures". Pathologists have the knowledge and expertise to identify particular gene mutations using the appropriate molecular tests currently available. This review focuses on the most important recent developments in KRAS mutation testing in metastatic colorectal cancer (CRC), and shows that a pathologist is involved in 10 stages of this procedure. Recent studies have shown that highly sensitive, simple, reliable and rapid assays may significantly improve the identification of CRC patients resistant to anti-EGFR therapy. Thus, direct sequencing does not seem to be an optimal procedure of KRAS testing for clinical purposes. Twelve currently available high-sensitivity diagnostic assays (with the CE-IVD mark) for KRAS mutation testing are briefly described and compared. The suggested pathology report content for somatic mutation tests is described. In conclusion, evidence is presented that sending away paraffin blocks with tumor tissue for KRAS mutation testing may not be in the best interest of patients. Instead, an evidence-based approach indicates that KRAS mutation testing should be performed in pathology departments, only with the use of CE-IVD/FDA-approved KRAS tests, and with the obligatory, periodic participation in the KRAS EQA scheme organized by the European Society of Pathology as an independent international body.
[ { "created": "Mon, 6 May 2013 19:48:18 GMT", "version": "v1" } ]
2013-05-07
[ [ "Domagala", "Pawel", "" ], [ "Hybiak", "Jolanta", "" ], [ "Sulzyc-Bielicka", "Violetta", "" ], [ "Cybulski", "Cezary", "" ], [ "Rys", "Janusz", "" ], [ "Domagala", "Wenancjusz", "" ] ]
Identifying targets for personalized targeted therapy is the pathologist's domain and a treasure. For decades, pathologists have had to learn, understand, adopt and implement many new laboratory techniques as they arrived on the scene. Pathologists successfully integrate the results of those tests into final pathology reports that were, and still are, the basis of clinical therapeutic decisions. The molecular methods are different but no more difficult to comprehend in the era of "kit procedures". Pathologists have the knowledge and expertise to identify particular gene mutations using the appropriate molecular tests currently available. This review focuses on the most important recent developments in KRAS mutation testing in metastatic colorectal cancer (CRC), and shows that a pathologist is involved in 10 stages of this procedure. Recent studies have shown that highly sensitive, simple, reliable and rapid assays may significantly improve the identification of CRC patients resistant to anti-EGFR therapy. Thus, direct sequencing does not seem to be an optimal procedure of KRAS testing for clinical purposes. Twelve currently available high-sensitivity diagnostic assays (with the CE-IVD mark) for KRAS mutation testing are briefly described and compared. The suggested pathology report content for somatic mutation tests is described. In conclusion, evidence is presented that sending away paraffin blocks with tumor tissue for KRAS mutation testing may not be in the best interest of patients. Instead, an evidence-based approach indicates that KRAS mutation testing should be performed in pathology departments, only with the use of CE-IVD/FDA-approved KRAS tests, and with the obligatory, periodic participation in the KRAS EQA scheme organized by the European Society of Pathology as an independent international body.
1203.4289
Michael Hentrich
Michael Hentrich
Health Matters: Human Organ Donations, Sales, and the Black Market
25 pages
null
null
null
q-bio.OT
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In this paper I explore the human organ procurement system. Which is better for saving lives and limiting black market use, the present altruistic system of donations or a free and open sales market? I explain that there is a risk with maintaining the present system, the altruistic vision, and that people may die who might otherwise live if the sale of organs was permitted. But there is no guarantee that permitting organ sales would effectively address the current supply-side shortage and global use of the black market. In addition to discussing the implications of these procurement systems, I look at methods to increase organ donations and I explore the differences between presumed and explicit consent. Ultimately, I conclude that the altruistic donation system, bolstered by the addition of a policy of presumed consent and appropriate financial incentives, is a better choice than a legal sales market in spite of its shortcomings.
[ { "created": "Mon, 19 Mar 2012 23:54:54 GMT", "version": "v1" }, { "created": "Fri, 23 Mar 2012 00:13:39 GMT", "version": "v2" }, { "created": "Mon, 26 Mar 2012 00:46:22 GMT", "version": "v3" }, { "created": "Tue, 18 Sep 2012 18:58:04 GMT", "version": "v4" }, { "created": "Tue, 13 Jan 2015 19:35:51 GMT", "version": "v5" } ]
2015-01-14
[ [ "Hentrich", "Michael", "" ] ]
In this paper I explore the human organ procurement system. Which is better for saving lives and limiting black market use, the present altruistic system of donations or a free and open sales market? I explain that there is a risk with maintaining the present system, the altruistic vision, and that people may die who might otherwise live if the sale of organs was permitted. But there is no guarantee that permitting organ sales would effectively address the current supply-side shortage and global use of the black market. In addition to discussing the implications of these procurement systems, I look at methods to increase organ donations and I explore the differences between presumed and explicit consent. Ultimately, I conclude that the altruistic donation system, bolstered by the addition of a policy of presumed consent and appropriate financial incentives, is a better choice than a legal sales market in spite of its shortcomings.
2012.00683
Joseph Malinzi
Joseph Malinzi, Kevin Bosire Basita, Sara Padidar and Henry A. Adeola
Prospect for application of mathematical models in combination cancer treatments
28 Pages, 1 Figure, 3 Tables
null
null
null
q-bio.TO
http://creativecommons.org/licenses/by/4.0/
The long-term efficacy of targeted therapeutics for cancer treatment can be significantly limited by the type of therapy and development of drug resistance, inter alia. Experimental studies indicate that the factors enhancing acquisition of drug resistance in cancer cells include cell heterogeneity, drug target alteration, drug inactivation, DNA damage repair, drug efflux, cell death inhibition, as well as microenvironmental adaptations to targeted therapy, among others. Combination cancer therapies (CCTs) are employed to overcome these molecular and pathophysiological bottlenecks and improve the overall survival of cancer patients. CCTs often utilize multiple combinatorial modes of action and thus potentially constitute a promising approach to overcome drug resistance. Considering the colossal cost, human effort, time and ethical issues involved in clinical drug trials and basic medical research, mathematical modeling and analysis can potentially contribute immensely to the discovery of better cancer treatment regimens. In this article, we review mathematical models on CCTs developed thus far for cancer management. Open questions are highlighted and plausible combinations are discussed based on the level of toxicity, drug resistance, survival benefits, preclinical trials and other side effects.
[ { "created": "Thu, 12 Nov 2020 12:39:50 GMT", "version": "v1" }, { "created": "Mon, 15 Feb 2021 09:11:06 GMT", "version": "v2" } ]
2021-02-16
[ [ "Malinzi", "Joseph", "" ], [ "Basita", "Kevin Bosire", "" ], [ "Padidar", "Sara", "" ], [ "Adeola", "Henry A.", "" ] ]
The long-term efficacy of targeted therapeutics for cancer treatment can be significantly limited by the type of therapy and development of drug resistance, inter alia. Experimental studies indicate that the factors enhancing acquisition of drug resistance in cancer cells include cell heterogeneity, drug target alteration, drug inactivation, DNA damage repair, drug efflux, cell death inhibition, as well as microenvironmental adaptations to targeted therapy, among others. Combination cancer therapies (CCTs) are employed to overcome these molecular and pathophysiological bottlenecks and improve the overall survival of cancer patients. CCTs often utilize multiple combinatorial modes of action and thus potentially constitute a promising approach to overcome drug resistance. Considering the colossal cost, human effort, time and ethical issues involved in clinical drug trials and basic medical research, mathematical modeling and analysis can potentially contribute immensely to the discovery of better cancer treatment regimens. In this article, we review mathematical models on CCTs developed thus far for cancer management. Open questions are highlighted and plausible combinations are discussed based on the level of toxicity, drug resistance, survival benefits, preclinical trials and other side effects.
2012.11713
Albert Ammerman
Albert Ammerman
The Neolithic Transition in Europe at 50 Years
32 pages, 4 figures
null
null
null
q-bio.PE
http://creativecommons.org/licenses/by-nc-sa/4.0/
One of the last chapters in the long course of human evolution was the shift from hunting and gathering to the production of food or strategies of subsistence based on farming and the herding of animals. In Southwest Asia, the first steps towards the origins of agriculture began some 12,000 years ago and then spread over most regions of Europe during the span of time from about 10,400 years ago (the start of the so-called PPNB on the island of Cyprus) through around 6,000 years ago. The aim of this chapter is to provide an overview on the research that we have done on the question of the Neolithic transition in Europe, which began when Luca CavalliSforza, a leading figure in the field of human population genetics, and I began to work in collaboration at the University of Pavia in November of 1970. This draft forms the basis of my paper as part of the Festschrift prepared for the 45th anniversary of Ryszard Grygiel and Peter Bogucki's scientific cooperation.
[ { "created": "Mon, 21 Dec 2020 22:18:47 GMT", "version": "v1" }, { "created": "Mon, 6 Sep 2021 13:49:39 GMT", "version": "v2" } ]
2021-09-07
[ [ "Ammerman", "Albert", "" ] ]
One of the last chapters in the long course of human evolution was the shift from hunting and gathering to the production of food or strategies of subsistence based on farming and the herding of animals. In Southwest Asia, the first steps towards the origins of agriculture began some 12,000 years ago and then spread over most regions of Europe during the span of time from about 10,400 years ago (the start of the so-called PPNB on the island of Cyprus) through around 6,000 years ago. The aim of this chapter is to provide an overview on the research that we have done on the question of the Neolithic transition in Europe, which began when Luca CavalliSforza, a leading figure in the field of human population genetics, and I began to work in collaboration at the University of Pavia in November of 1970. This draft forms the basis of my paper as part of the Festschrift prepared for the 45th anniversary of Ryszard Grygiel and Peter Bogucki's scientific cooperation.
2305.19869
Lyndon Duong
Lyndon R. Duong, Colin Bredenberg, David J. Heeger, Eero P. Simoncelli
Adaptive coding efficiency in recurrent cortical circuits via gain control
17 pages, 8 figures
null
null
null
q-bio.NC
http://creativecommons.org/licenses/by/4.0/
Sensory systems across all modalities and species exhibit adaptation to continuously changing input statistics. Individual neurons have been shown to modulate their response gains so as to maximize information transmission in different stimulus contexts. Experimental measurements have revealed additional, nuanced sensory adaptation effects including changes in response maxima and minima, tuning curve repulsion from the adapter stimulus, and stimulus-driven response decorrelation. Existing explanations of these phenomena rely on changes in inter-neuronal synaptic efficacy, which, while more flexible, are unlikely to operate as rapidly or reversibly as single neuron gain modulations. Using published V1 population adaptation data, we show that propagation of single neuron gain changes in a recurrent network is sufficient to capture the entire set of observed adaptation effects. We propose a novel adaptive efficient coding objective with which single neuron gains are modulated, maximizing the fidelity of the stimulus representation while minimizing overall activity in the network. From this objective, we analytically derive a set of gains that optimize the trade-off between preserving information about the stimulus and conserving metabolic resources. Our model generalizes well-established concepts of single neuron adaptive gain control to recurrent populations, and parsimoniously explains experimental adaptation data.
[ { "created": "Wed, 31 May 2023 14:06:01 GMT", "version": "v1" } ]
2023-06-01
[ [ "Duong", "Lyndon R.", "" ], [ "Bredenberg", "Colin", "" ], [ "Heeger", "David J.", "" ], [ "Simoncelli", "Eero P.", "" ] ]
Sensory systems across all modalities and species exhibit adaptation to continuously changing input statistics. Individual neurons have been shown to modulate their response gains so as to maximize information transmission in different stimulus contexts. Experimental measurements have revealed additional, nuanced sensory adaptation effects including changes in response maxima and minima, tuning curve repulsion from the adapter stimulus, and stimulus-driven response decorrelation. Existing explanations of these phenomena rely on changes in inter-neuronal synaptic efficacy, which, while more flexible, are unlikely to operate as rapidly or reversibly as single neuron gain modulations. Using published V1 population adaptation data, we show that propagation of single neuron gain changes in a recurrent network is sufficient to capture the entire set of observed adaptation effects. We propose a novel adaptive efficient coding objective with which single neuron gains are modulated, maximizing the fidelity of the stimulus representation while minimizing overall activity in the network. From this objective, we analytically derive a set of gains that optimize the trade-off between preserving information about the stimulus and conserving metabolic resources. Our model generalizes well-established concepts of single neuron adaptive gain control to recurrent populations, and parsimoniously explains experimental adaptation data.
1308.4758
Alan Veliz Cuba
Alan Veliz-Cuba and Ajit Kumar and Kresimir Josic
Piecewise linear and Boolean models of chemical reaction networks
This is an extension of previous work arXiv:1201.2072
null
null
null
q-bio.MN q-bio.QM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Models of biochemical networks are frequently high-dimensional and complex. Reduction methods that preserve important dynamical properties are therefore essential in their study. Interactions between the nodes in such networks are frequently modeled using a Hill function, $x^n/(J^n+x^n)$. Reduced ODEs and Boolean networks have been studied extensively when the exponent $n$ is large. However, the case of small constant $J$ appears in practice, but is not well understood. In this paper we provide a mathematical analysis of this limit, and show that a reduction to a set of piecewise linear ODEs and Boolean networks can be mathematically justified. The piecewise linear systems have closed form solutions that closely track those of the fully nonlinear model. On the other hand, the simpler, Boolean network can be used to study the qualitative behavior of the original system. We justify the reduction using geometric singular perturbation theory and compact convergence, and illustrate the results in networks modeling a genetic switch and a genetic oscillator.
[ { "created": "Thu, 22 Aug 2013 03:56:51 GMT", "version": "v1" } ]
2013-08-23
[ [ "Veliz-Cuba", "Alan", "" ], [ "Kumar", "Ajit", "" ], [ "Josic", "Kresimir", "" ] ]
Models of biochemical networks are frequently high-dimensional and complex. Reduction methods that preserve important dynamical properties are therefore essential in their study. Interactions between the nodes in such networks are frequently modeled using a Hill function, $x^n/(J^n+x^n)$. Reduced ODEs and Boolean networks have been studied extensively when the exponent $n$ is large. However, the case of small constant $J$ appears in practice, but is not well understood. In this paper we provide a mathematical analysis of this limit, and show that a reduction to a set of piecewise linear ODEs and Boolean networks can be mathematically justified. The piecewise linear systems have closed form solutions that closely track those of the fully nonlinear model. On the other hand, the simpler, Boolean network can be used to study the qualitative behavior of the original system. We justify the reduction using geometric singular perturbation theory and compact convergence, and illustrate the results in networks modeling a genetic switch and a genetic oscillator.
1407.4658
Florian Markowetz
Alex J. Cornish and Florian Markowetz
SANTA: quantifying the functional content of molecular networks
Accepted at PLoS Comp Bio
null
10.1371/journal.pcbi.1003808
null
q-bio.MN q-bio.QM stat.AP
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Linking networks of molecular interactions to cellular functions and phenotypes is a key goal in systems biology. Here, we adapt concepts of spatial statistics to assess the functional content of molecular networks. Based on the guilt-by-association principle, our approach (called SANTA) quantifies the strength of association between a gene set and a network, and functionally annotates molecular networks like other enrichment methods annotate lists of genes. As a general association measure, SANTA can (i) functionally annotate experimentally derived networks using a collection of curated gene sets, and (ii) annotate experimentally derived gene sets using a collection of curated networks, as well as (iii) prioritize genes for follow-up analyses. We exemplify the efficacy of SANTA in several case studies using the \emph{S. cerevisiae} genetic interaction network and genome-wide RNAi screens in cancer cell lines. Our theory, simulations and applications show that SANTA provides a principled statistical way to quantify the association between molecular networks and cellular functions and phenotypes. SANTA is available from http://bioconductor.org/packages/release/bioc/html/SANTA.html.
[ { "created": "Thu, 17 Jul 2014 12:59:42 GMT", "version": "v1" } ]
2015-06-22
[ [ "Cornish", "Alex J.", "" ], [ "Markowetz", "Florian", "" ] ]
Linking networks of molecular interactions to cellular functions and phenotypes is a key goal in systems biology. Here, we adapt concepts of spatial statistics to assess the functional content of molecular networks. Based on the guilt-by-association principle, our approach (called SANTA) quantifies the strength of association between a gene set and a network, and functionally annotates molecular networks like other enrichment methods annotate lists of genes. As a general association measure, SANTA can (i) functionally annotate experimentally derived networks using a collection of curated gene sets, and (ii) annotate experimentally derived gene sets using a collection of curated networks, as well as (iii) prioritize genes for follow-up analyses. We exemplify the efficacy of SANTA in several case studies using the \emph{S. cerevisiae} genetic interaction network and genome-wide RNAi screens in cancer cell lines. Our theory, simulations and applications show that SANTA provides a principled statistical way to quantify the association between molecular networks and cellular functions and phenotypes. SANTA is available from http://bioconductor.org/packages/release/bioc/html/SANTA.html.
1209.1445
Ian Dworkin
Ian Dworkin, David Tack, Jarrod Hadfield
An experimental test for genetic constraints in Drosophila melanogaster
Major revision of manuscript to be submitted to Evolution. 24 Pages. Two figures. Five tables
null
null
null
q-bio.PE
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In addition to natural selection, adaptive evolution requires genetic variation to proceed. Yet the G-matrix may have limited 'genetic degrees of freedom', with certain combinations of trait values unavailable to evolution. Such limitations are often referred to as genetic constraints. Unfortunately, clear predictions about when to expect constraints are rarely available. Therefore, we developed an experimental system that provides specific predictions regarding constraints. Such tests are important as disagreements persist regarding the evidence for genetic constraints, possibly due to differences in methodology, study system or both. Numerous measures of genetic constraints have been suggested, and generally focus on whether some axes of G have eigenvalues=~0, indicating a lack of genetic variance.The mutation Ultrabithorax1 causes a mild homeotic transformation of segmental identity. We predicted that this mutation would induce a genetic constraint due to this homeosis. We measured genetic co-variation for a set of traits in a panel of strains with and without Ubx1. As expected, Ubx1 induced homeotic transformations, and altered patterns of allometry. Yet, no changes in correlational structure nor in the distribution of eigenvalues of G were observed. We discuss the role of using genetic manipulations to refine hypotheses of constraints in natural systems.
[ { "created": "Fri, 7 Sep 2012 04:05:51 GMT", "version": "v1" }, { "created": "Sun, 20 Jan 2013 22:26:45 GMT", "version": "v2" } ]
2013-01-22
[ [ "Dworkin", "Ian", "" ], [ "Tack", "David", "" ], [ "Hadfield", "Jarrod", "" ] ]
In addition to natural selection, adaptive evolution requires genetic variation to proceed. Yet the G-matrix may have limited 'genetic degrees of freedom', with certain combinations of trait values unavailable to evolution. Such limitations are often referred to as genetic constraints. Unfortunately, clear predictions about when to expect constraints are rarely available. Therefore, we developed an experimental system that provides specific predictions regarding constraints. Such tests are important as disagreements persist regarding the evidence for genetic constraints, possibly due to differences in methodology, study system or both. Numerous measures of genetic constraints have been suggested, and generally focus on whether some axes of G have eigenvalues=~0, indicating a lack of genetic variance.The mutation Ultrabithorax1 causes a mild homeotic transformation of segmental identity. We predicted that this mutation would induce a genetic constraint due to this homeosis. We measured genetic co-variation for a set of traits in a panel of strains with and without Ubx1. As expected, Ubx1 induced homeotic transformations, and altered patterns of allometry. Yet, no changes in correlational structure nor in the distribution of eigenvalues of G were observed. We discuss the role of using genetic manipulations to refine hypotheses of constraints in natural systems.
1506.04923
Kumar Sankar Ray
Kumar Sankar Ray and Mandrita Mondal
Logical Inference by DNA Strand Algebra
18 pages, 10 figures
null
null
null
q-bio.BM cs.ET
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Based on the concept of DNA strand displacement and DNA strand algebra we have developed a method for logical inference which is not based on silicon based computing. Essentially, it is a paradigm shift from silicon to carbon. In this paper we have considered the inference mechanism, viz. modus ponens, to draw conclusion from any observed fact. Thus, the present approach to logical inference based on DNA strand algebra is basically an attempt to develop expert system design in the domain of DNA computing. We have illustrated our methodology with respect to worked out example. Our methodology is very flexible for implementation of different expert system applications.
[ { "created": "Tue, 16 Jun 2015 11:19:55 GMT", "version": "v1" } ]
2015-06-17
[ [ "Ray", "Kumar Sankar", "" ], [ "Mondal", "Mandrita", "" ] ]
Based on the concept of DNA strand displacement and DNA strand algebra we have developed a method for logical inference which is not based on silicon based computing. Essentially, it is a paradigm shift from silicon to carbon. In this paper we have considered the inference mechanism, viz. modus ponens, to draw conclusion from any observed fact. Thus, the present approach to logical inference based on DNA strand algebra is basically an attempt to develop expert system design in the domain of DNA computing. We have illustrated our methodology with respect to worked out example. Our methodology is very flexible for implementation of different expert system applications.
2110.00170
Sudesh Agrawal
Yanyue Ding, Sudesh K. Agrawal, Jincheng Cao, Lauren Meyers, John J. Hasenbein
Surveillance Testing for Rapid Detection of Outbreaks in Facilities
21 pages, 14 figures and 3 tables. Submitted to Health Care Management Science
null
null
null
q-bio.PE stat.CO
http://creativecommons.org/licenses/by/4.0/
This paper develops an agent-based disease spread model on a contact network in an effort to guide efforts at surveillance testing in small to moderate facilities such as nursing homes and meat-packing plants. The model employs Monte Carlo simulations of viral spread sample paths in the contact network. The original motivation was to detect COVID-19 outbreaks quickly in such facilities, but the model can be applied to any communicable disease. In particular, the model provides guidance on how many test to administer each day and on the importance of the testing order among staff or workers.
[ { "created": "Fri, 1 Oct 2021 01:59:15 GMT", "version": "v1" } ]
2021-10-04
[ [ "Ding", "Yanyue", "" ], [ "Agrawal", "Sudesh K.", "" ], [ "Cao", "Jincheng", "" ], [ "Meyers", "Lauren", "" ], [ "Hasenbein", "John J.", "" ] ]
This paper develops an agent-based disease spread model on a contact network in an effort to guide efforts at surveillance testing in small to moderate facilities such as nursing homes and meat-packing plants. The model employs Monte Carlo simulations of viral spread sample paths in the contact network. The original motivation was to detect COVID-19 outbreaks quickly in such facilities, but the model can be applied to any communicable disease. In particular, the model provides guidance on how many test to administer each day and on the importance of the testing order among staff or workers.
1805.07322
Rodrigo Cofre
Rodrigo Cofre, Cesar Maldonado, Fernando Rosas
Large Deviations Properties of Maximum Entropy Markov Chains from Spike Trains
null
null
10.3390/e20080573
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We consider the maximum entropy Markov chain inference approach to characterize the collective statistics of neuronal spike trains, focusing on the statistical properties of the inferred model. We review large deviations techniques useful in this context to describe properties of accuracy and convergence in terms of sampling size. We use these results to study the statistical fluctuation of correlations, distinguishability and irreversibility of maximum entropy Markov chains. We illustrate these applications using simple examples where the large deviation rate function is explicitly obtained for maximum entropy models of relevance in this field.
[ { "created": "Fri, 18 May 2018 16:43:10 GMT", "version": "v1" } ]
2018-08-15
[ [ "Cofre", "Rodrigo", "" ], [ "Maldonado", "Cesar", "" ], [ "Rosas", "Fernando", "" ] ]
We consider the maximum entropy Markov chain inference approach to characterize the collective statistics of neuronal spike trains, focusing on the statistical properties of the inferred model. We review large deviations techniques useful in this context to describe properties of accuracy and convergence in terms of sampling size. We use these results to study the statistical fluctuation of correlations, distinguishability and irreversibility of maximum entropy Markov chains. We illustrate these applications using simple examples where the large deviation rate function is explicitly obtained for maximum entropy models of relevance in this field.
2007.04381
Piero Poletti
Piero Poletti, Marcello Tirani, Danilo Cereda, Filippo Trentini, Giorgio Guzzetta, Valentina Marziano, Sabrina Buoro, Simona Riboli, Lucia Crottogini, Raffaella Piccarreta, Alessandra Piatti, Giacomo Grasselli, Alessia Melegaro, Maria Gramegna, Marco Ajelli and Stefano Merler
Infection fatality ratio of SARS-CoV-2 in Italy
null
Euro Surveill. 2020;25(31):pii=2001383
10.2807/1560-7917.ES.2020.25.31.2001383
null
q-bio.PE
http://creativecommons.org/licenses/by-nc-sa/4.0/
We analyzed 5,484 close contacts of COVID-19 cases from Italy, all of them tested for SARS-CoV-2 infection. We found an infection fatality ratio of 2.2% (95%CI 1.69-2.81%) and identified male sex, age >70 years, cardiovascular comorbidities, and infection early in the epidemics as risk factors for death.
[ { "created": "Wed, 8 Jul 2020 19:16:08 GMT", "version": "v1" } ]
2022-02-21
[ [ "Poletti", "Piero", "" ], [ "Tirani", "Marcello", "" ], [ "Cereda", "Danilo", "" ], [ "Trentini", "Filippo", "" ], [ "Guzzetta", "Giorgio", "" ], [ "Marziano", "Valentina", "" ], [ "Buoro", "Sabrina", "" ], [ "Riboli", "Simona", "" ], [ "Crottogini", "Lucia", "" ], [ "Piccarreta", "Raffaella", "" ], [ "Piatti", "Alessandra", "" ], [ "Grasselli", "Giacomo", "" ], [ "Melegaro", "Alessia", "" ], [ "Gramegna", "Maria", "" ], [ "Ajelli", "Marco", "" ], [ "Merler", "Stefano", "" ] ]
We analyzed 5,484 close contacts of COVID-19 cases from Italy, all of them tested for SARS-CoV-2 infection. We found an infection fatality ratio of 2.2% (95%CI 1.69-2.81%) and identified male sex, age >70 years, cardiovascular comorbidities, and infection early in the epidemics as risk factors for death.
1503.04851
Enrico Glerean
Enrico Glerean, Raj Kumar Pan, Juha Salmi, Rainer Kujala, Juha Lahnakoski, Ulrika Roine, Lauri Nummenmaa, Sami Lepp\"am\"aki, Taina Nieminen-von Wendt, Pekka Tani, Jari Saram\"aki, Mikko Sams, Iiro P. J\"a\"askel\"ainen
Reorganization of functionally connected brain subnetworks in high-functioning autism
null
null
null
null
q-bio.NC physics.soc-ph
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Background: Previous functional connectivity studies have found both hypo- and hyper-connectivity in brains of individuals having autism spectrum disorder (ASD). Here we studied abnormalities in functional brain subnetworks in high-functioning individuals with ASD during free viewing of a movie containing social cues and interactions. Methods: Thirteen subjects with ASD and 13 matched-pair controls watched a 68 minutes movie during functional magnetic resonance imaging. For each subject, we computed Pearson`s correlation between haemodynamic time-courses of each pair of 6-mm isotropic voxels. From the whole-brain functional networks, we derived individual and group-level subnetworks using graph theory. Scaled inclusivity was then calculated between all subject pairs to estimate intersubject similarity of connectivity structure of each subnetwork. Additional 27 individuals with ASD from the ABIDE resting-state database were included to test the reproducibility of the results. Results: Between-group differences were observed in the composition of default-mode and a ventro-temporal-limbic (VTL) subnetwork. The VTL subnetwork included amygdala, striatum, thalamus, parahippocampal, fusiform, and inferior temporal gyri. Further, VTL subnetwork similarity between subject pairs correlated significantly with similarity of symptom gravity measured with autism quotient. This correlation was observed also within the controls, and in the reproducibility dataset with ADI-R and ADOS scores. Conclusions: Reorganization of functional subnetworks in individuals with ASD clarifies the mixture of hypo- and hyper-connectivity findings. Importantly, only the functional organization of the VTL subnetwork emerges as a marker of inter-individual similarities that co-vary with behavioral measures across all participants. These findings suggest a pivotal role of ventro-temporal and limbic systems in autism.
[ { "created": "Mon, 16 Mar 2015 21:03:38 GMT", "version": "v1" } ]
2015-03-19
[ [ "Glerean", "Enrico", "" ], [ "Pan", "Raj Kumar", "" ], [ "Salmi", "Juha", "" ], [ "Kujala", "Rainer", "" ], [ "Lahnakoski", "Juha", "" ], [ "Roine", "Ulrika", "" ], [ "Nummenmaa", "Lauri", "" ], [ "Leppämäki", "Sami", "" ], [ "Wendt", "Taina Nieminen-von", "" ], [ "Tani", "Pekka", "" ], [ "Saramäki", "Jari", "" ], [ "Sams", "Mikko", "" ], [ "Jääskeläinen", "Iiro P.", "" ] ]
Background: Previous functional connectivity studies have found both hypo- and hyper-connectivity in brains of individuals having autism spectrum disorder (ASD). Here we studied abnormalities in functional brain subnetworks in high-functioning individuals with ASD during free viewing of a movie containing social cues and interactions. Methods: Thirteen subjects with ASD and 13 matched-pair controls watched a 68 minutes movie during functional magnetic resonance imaging. For each subject, we computed Pearson`s correlation between haemodynamic time-courses of each pair of 6-mm isotropic voxels. From the whole-brain functional networks, we derived individual and group-level subnetworks using graph theory. Scaled inclusivity was then calculated between all subject pairs to estimate intersubject similarity of connectivity structure of each subnetwork. Additional 27 individuals with ASD from the ABIDE resting-state database were included to test the reproducibility of the results. Results: Between-group differences were observed in the composition of default-mode and a ventro-temporal-limbic (VTL) subnetwork. The VTL subnetwork included amygdala, striatum, thalamus, parahippocampal, fusiform, and inferior temporal gyri. Further, VTL subnetwork similarity between subject pairs correlated significantly with similarity of symptom gravity measured with autism quotient. This correlation was observed also within the controls, and in the reproducibility dataset with ADI-R and ADOS scores. Conclusions: Reorganization of functional subnetworks in individuals with ASD clarifies the mixture of hypo- and hyper-connectivity findings. Importantly, only the functional organization of the VTL subnetwork emerges as a marker of inter-individual similarities that co-vary with behavioral measures across all participants. These findings suggest a pivotal role of ventro-temporal and limbic systems in autism.
2307.10500
Viji Draviam
Binghao Chai, Christoforos Efstathiou, Haoran Yue and Viji M. Draviam
Opportunities and challenges for deep learning in cell dynamics research
null
null
null
null
q-bio.QM q-bio.CB
http://creativecommons.org/licenses/by/4.0/
With the growth of artificial intelligence (AI), there has been an increase in the adoption of computer vision and deep learning (DL) techniques for the evaluation of microscopy images and movies. This adoption has not only addressed hurdles in quantitative analysis of dynamic cell biological processes, but it has also started supporting advances in drug development, precision medicine and genome-phenome mapping. Here we survey existing AI-based techniques and tools, and open-source datasets, with a specific focus on the computational tasks of segmentation, classification, and tracking of cellular and subcellular structures and dynamics. We summarise long-standing challenges in microscopy video analysis from the computational perspective and review emerging research frontiers and innovative applications for deep learning-guided automation for cell dynamics research.
[ { "created": "Wed, 19 Jul 2023 23:56:31 GMT", "version": "v1" } ]
2023-07-21
[ [ "Chai", "Binghao", "" ], [ "Efstathiou", "Christoforos", "" ], [ "Yue", "Haoran", "" ], [ "Draviam", "Viji M.", "" ] ]
With the growth of artificial intelligence (AI), there has been an increase in the adoption of computer vision and deep learning (DL) techniques for the evaluation of microscopy images and movies. This adoption has not only addressed hurdles in quantitative analysis of dynamic cell biological processes, but it has also started supporting advances in drug development, precision medicine and genome-phenome mapping. Here we survey existing AI-based techniques and tools, and open-source datasets, with a specific focus on the computational tasks of segmentation, classification, and tracking of cellular and subcellular structures and dynamics. We summarise long-standing challenges in microscopy video analysis from the computational perspective and review emerging research frontiers and innovative applications for deep learning-guided automation for cell dynamics research.
0909.0889
Julie Gavard
Eva Maria Galan Moya (IC), Armelle Le Guelte (IC), Julie Gavard (IC)
PAKing up to the endothelium
Cell Signal (2009) epub ahead of print
null
10.1016/j.cellsig.2009.08.006
null
q-bio.CB
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Angiogenesis recapitulates the growth of blood vessels that progressively expand and remodel into a highly organized and stereotyped vascular network. During adulthood, endothelial cells that formed the vascular wall retain their plasticity and can be engaged in neo-vascularization in response to physiological stimuli, such as hypoxia, wound healing and tissue repair, ovarian cycle and pregnancy. In addition, numerous human diseases and pathological conditions are characterized by an excessive, uncontrolled and aberrant angiogenesis. The signalling pathways involving the small Rho GTPase, Rac and its downstream effector the p21-activated serine/threonine kinase (PAK) had recently emerged as pleiotropic modulators in these processes. Indeed, Rac and PAK were found to modulate endothelial cell biology, such as sprouting, migration, polarity, proliferation, lumen formation, and maturation. Elucidating the Rac/PAK molecular circuitry will provide essential information for the development of new therapeutic agents designed to normalize the blood vasculature in human diseases.
[ { "created": "Fri, 4 Sep 2009 13:34:26 GMT", "version": "v1" } ]
2009-09-07
[ [ "Moya", "Eva Maria Galan", "", "IC" ], [ "Guelte", "Armelle Le", "", "IC" ], [ "Gavard", "Julie", "", "IC" ] ]
Angiogenesis recapitulates the growth of blood vessels that progressively expand and remodel into a highly organized and stereotyped vascular network. During adulthood, endothelial cells that formed the vascular wall retain their plasticity and can be engaged in neo-vascularization in response to physiological stimuli, such as hypoxia, wound healing and tissue repair, ovarian cycle and pregnancy. In addition, numerous human diseases and pathological conditions are characterized by an excessive, uncontrolled and aberrant angiogenesis. The signalling pathways involving the small Rho GTPase, Rac and its downstream effector the p21-activated serine/threonine kinase (PAK) had recently emerged as pleiotropic modulators in these processes. Indeed, Rac and PAK were found to modulate endothelial cell biology, such as sprouting, migration, polarity, proliferation, lumen formation, and maturation. Elucidating the Rac/PAK molecular circuitry will provide essential information for the development of new therapeutic agents designed to normalize the blood vasculature in human diseases.
1709.05058
Nicholas Battista
Nicholas A. Battista, Julia E. Samson, Shilpa Khatri, Laura A. Miller
Under the sea: Pulsing corals in ambient flow
7 pages, 9 Figures
null
10.11145/texts.2017.11.197
null
q-bio.QM physics.flu-dyn
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
While many organisms filter feed and exchange heat or nutrients in flow, few benthic organisms also actively pulse to enhance feeding and exchange. One example is the pulsing soft coral (Heteroxenia fuscescens). Pulsing corals live in colonies, where each polyp actively pulses through contraction and relaxation of their tentacles. The pulses are typically out of phase and without a clear pattern. These corals live in lagoons and bays found in the Red Sea and Indian Ocean where they at times experience strong ambient flows. In this paper, $3D$ fluid-structure interaction simulations are used to quantify the effects of ambient flow on the exchange currents produced by the active contraction of pulsing corals. We find a complex interaction between the flows produced by the coral and the background flow. The dynamics can either enhance or reduce the upward jet generated in a quiescent medium. The pulsing behavior also slows the average horizontal flow near the polyp when there is a strong background flow. The dynamics of these flows have implications for particle capture and nutrient exchange.
[ { "created": "Fri, 15 Sep 2017 04:49:46 GMT", "version": "v1" } ]
2018-09-19
[ [ "Battista", "Nicholas A.", "" ], [ "Samson", "Julia E.", "" ], [ "Khatri", "Shilpa", "" ], [ "Miller", "Laura A.", "" ] ]
While many organisms filter feed and exchange heat or nutrients in flow, few benthic organisms also actively pulse to enhance feeding and exchange. One example is the pulsing soft coral (Heteroxenia fuscescens). Pulsing corals live in colonies, where each polyp actively pulses through contraction and relaxation of their tentacles. The pulses are typically out of phase and without a clear pattern. These corals live in lagoons and bays found in the Red Sea and Indian Ocean where they at times experience strong ambient flows. In this paper, $3D$ fluid-structure interaction simulations are used to quantify the effects of ambient flow on the exchange currents produced by the active contraction of pulsing corals. We find a complex interaction between the flows produced by the coral and the background flow. The dynamics can either enhance or reduce the upward jet generated in a quiescent medium. The pulsing behavior also slows the average horizontal flow near the polyp when there is a strong background flow. The dynamics of these flows have implications for particle capture and nutrient exchange.
1709.01143
Chrisovaladis Malesios
C. Malesios, N. Demiris, Z. Abas, K. Dadousis and T. Koutroumanidis
Modeling Sheep pox Disease from the 1994-1998 Epidemic in Evros Prefecture, Greece
null
null
null
null
q-bio.PE stat.AP
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Sheep pox is a highly transmissible disease which can cause serious loss of livestock and can therefore have major economic impact. We present data from sheep pox epidemics which occurred between 1994 and 1998. The data include weekly records of infected farms as well as a number of covariates. We implement Bayesian stochastic regression models which, in addition to various explanatory variables like seasonal and environmental/meteorological factors, also contain serial correlation structure based on variants of the Ornstein-Uhlenbeck process. We take a predictive view in model selection by utilizing deviance-based measures. The results indicate that seasonality and the number of infected farms are important predictors for sheep pox incidence.
[ { "created": "Mon, 28 Aug 2017 15:02:50 GMT", "version": "v1" } ]
2017-09-06
[ [ "Malesios", "C.", "" ], [ "Demiris", "N.", "" ], [ "Abas", "Z.", "" ], [ "Dadousis", "K.", "" ], [ "Koutroumanidis", "T.", "" ] ]
Sheep pox is a highly transmissible disease which can cause serious loss of livestock and can therefore have major economic impact. We present data from sheep pox epidemics which occurred between 1994 and 1998. The data include weekly records of infected farms as well as a number of covariates. We implement Bayesian stochastic regression models which, in addition to various explanatory variables like seasonal and environmental/meteorological factors, also contain serial correlation structure based on variants of the Ornstein-Uhlenbeck process. We take a predictive view in model selection by utilizing deviance-based measures. The results indicate that seasonality and the number of infected farms are important predictors for sheep pox incidence.
q-bio/0406007
Nikolai Rulkov
Andrey L. Shilnikov and Nikolai F. Rulkov
Subthreshold oscillations in a map-based neuron model
To be published in Physics Letters A
null
10.1016/j.physleta.2004.05.062
null
q-bio.CB q-bio.NC
null
Self-sustained subthreshold oscillations in a discrete-time model of neuronal behavior are considered. We discuss bifurcation scenarios explaining the birth of these oscillations and their transformation into tonic spikes. Specific features of these transitions caused by the discrete-time dynamics of the model and the influence of external noise are discussed.
[ { "created": "Wed, 2 Jun 2004 23:45:48 GMT", "version": "v1" } ]
2009-11-10
[ [ "Shilnikov", "Andrey L.", "" ], [ "Rulkov", "Nikolai F.", "" ] ]
Self-sustained subthreshold oscillations in a discrete-time model of neuronal behavior are considered. We discuss bifurcation scenarios explaining the birth of these oscillations and their transformation into tonic spikes. Specific features of these transitions caused by the discrete-time dynamics of the model and the influence of external noise are discussed.
2406.15665
Istvan Morocz
Istv\'an M\'orocz (1 and 6) and Mojtaba Jouzizadeh (2) and Amir H. Ghaderi (3) and Hamed Cheraghmakani (4) and Seyed M. Baghbanian (4) and Reza Khanbabaie (5) and Andrei Mogoutov (6) ((1) McGill University Montreal QC Canada, (2) University of Ottawa Canada, (3) University of Calgary Canada, (4) Mazandaran University of Medical Sciences Sari Iran, (5) University of British Columbia Kelowna BC Canada, (6) Noisis Inc. Montreal QC Canada)
Brain states analysis of EEG data distinguishes Multiple Sclerosis
9 pages, 3 figures
null
null
null
q-bio.NC q-bio.QM
http://creativecommons.org/licenses/by-nc-nd/4.0/
Background: The treatment of multiple sclerosis implies, beside protecting the body, the preserving of mental functions, considering how adverse cognitive decay affects quality of life. However a cognitive assessment is nowadays still realized with neuro-psychological tests without monitoring cognition on objective neurobiological grounds whereas the ongoing neural activity is in fact readily observable and readable. Objective: The proposed method deciphers electrical brain states which as multi-dimensional cognetoms discriminate quantitatively normal from pathological patterns in the EEG signal. Methods: Baseline recordings from a prior EEG study of 93 subjects, 37 with MS, were analyzed. Spectral bands served to compute cognetoms and categorize subsequent feature combination sets. Results: Using cognetoms and spectral bands, a cross-sectional comparison separated patients from controls with a precision of 82\% while using bands alone arrived at 64\%. A few feature combinations were identified to drive this distinction. Conclusions: Brain states analysis distinguishes successfully controls from patients with MS. Our results imply that this data-driven cross-sectional comparison of EEG data may complement customary diagnostic methods in neurology and psychiatry. However, thinking ahead in terms of quantitative monitoring of disease time course and treatment efficacy, we hope having established the analytic principles applicable to longitudinal clinical studies.
[ { "created": "Fri, 21 Jun 2024 21:47:36 GMT", "version": "v1" } ]
2024-06-25
[ [ "Mórocz", "István", "", "1 and 6" ], [ "Jouzizadeh", "Mojtaba", "" ], [ "Ghaderi", "Amir H.", "" ], [ "Cheraghmakani", "Hamed", "" ], [ "Baghbanian", "Seyed M.", "" ], [ "Khanbabaie", "Reza", "" ], [ "Mogoutov", "Andrei", "" ] ]
Background: The treatment of multiple sclerosis implies, beside protecting the body, the preserving of mental functions, considering how adverse cognitive decay affects quality of life. However a cognitive assessment is nowadays still realized with neuro-psychological tests without monitoring cognition on objective neurobiological grounds whereas the ongoing neural activity is in fact readily observable and readable. Objective: The proposed method deciphers electrical brain states which as multi-dimensional cognetoms discriminate quantitatively normal from pathological patterns in the EEG signal. Methods: Baseline recordings from a prior EEG study of 93 subjects, 37 with MS, were analyzed. Spectral bands served to compute cognetoms and categorize subsequent feature combination sets. Results: Using cognetoms and spectral bands, a cross-sectional comparison separated patients from controls with a precision of 82\% while using bands alone arrived at 64\%. A few feature combinations were identified to drive this distinction. Conclusions: Brain states analysis distinguishes successfully controls from patients with MS. Our results imply that this data-driven cross-sectional comparison of EEG data may complement customary diagnostic methods in neurology and psychiatry. However, thinking ahead in terms of quantitative monitoring of disease time course and treatment efficacy, we hope having established the analytic principles applicable to longitudinal clinical studies.
2105.12163
Brinkley Raynor
Ricardo Castillo-Neyra, Bhaswar Bhattacharya, Aris Saxena, Brinkley Raynor, Elvis Diaz, Gian Franco Condori, Maria Rieders, Michael Z. Levy
Optimizing the location of vaccination sites to stop a zoonotic epidemic
21 pages, 2 tables, 5 figures
null
null
null
q-bio.QM
http://creativecommons.org/licenses/by-nc-nd/4.0/
The mainstay of canine rabies control is fixed point mass dog vaccination campaigns (MDVC). However, in some regions, ideal vaccination coverage in dogs is not obtained due to low participation in the MDVC. Travel distance to the vaccination sites has been identified as an important barrier to participation. We aim to increase MDVC participation by optimally placing fixed point vaccination locations to minimize walking distance to the nearest vaccination location. We quantified participation probability based on walking distance to the nearest vaccination point using a Poisson regression model. The regression was fit with survey data collected from 2016-2019. We then used a computational recursive interchange technique to solve the facility location problem to find a set of optimal placements of fixed point vaccination locations. Finally, we compared predicted participation of optimally placed vaccination sites to historical participation data from surveys collected from 2016-2019. We identified the p-median algorithm to solve the facility location problem as ideal for fixed point vaccination placement. We found a predicted increase in MDVC participation if vaccination locations are placed optimally. We also found a more even vaccination coverage with optimized vaccination sites; however, the workload in some optimized locations increased significantly. We developed a data-driven computational algorithm to combat an ongoing rabies epidemic by optimally using limited resources to maximize vaccination coverage. The main positive effects we expect if this algorithm is to be implemented would be increased overall vaccination coverage and increased spatial evenness of coverage. A potential negative effect could be the presence of long waiting lines as participation increases.
[ { "created": "Tue, 25 May 2021 18:41:16 GMT", "version": "v1" } ]
2021-05-27
[ [ "Castillo-Neyra", "Ricardo", "" ], [ "Bhattacharya", "Bhaswar", "" ], [ "Saxena", "Aris", "" ], [ "Raynor", "Brinkley", "" ], [ "Diaz", "Elvis", "" ], [ "Condori", "Gian Franco", "" ], [ "Rieders", "Maria", "" ], [ "Levy", "Michael Z.", "" ] ]
The mainstay of canine rabies control is fixed point mass dog vaccination campaigns (MDVC). However, in some regions, ideal vaccination coverage in dogs is not obtained due to low participation in the MDVC. Travel distance to the vaccination sites has been identified as an important barrier to participation. We aim to increase MDVC participation by optimally placing fixed point vaccination locations to minimize walking distance to the nearest vaccination location. We quantified participation probability based on walking distance to the nearest vaccination point using a Poisson regression model. The regression was fit with survey data collected from 2016-2019. We then used a computational recursive interchange technique to solve the facility location problem to find a set of optimal placements of fixed point vaccination locations. Finally, we compared predicted participation of optimally placed vaccination sites to historical participation data from surveys collected from 2016-2019. We identified the p-median algorithm to solve the facility location problem as ideal for fixed point vaccination placement. We found a predicted increase in MDVC participation if vaccination locations are placed optimally. We also found a more even vaccination coverage with optimized vaccination sites; however, the workload in some optimized locations increased significantly. We developed a data-driven computational algorithm to combat an ongoing rabies epidemic by optimally using limited resources to maximize vaccination coverage. The main positive effects we expect if this algorithm is to be implemented would be increased overall vaccination coverage and increased spatial evenness of coverage. A potential negative effect could be the presence of long waiting lines as participation increases.
0904.3396
Mircea Andrecut Dr
M. Andrecut
Sparse Approximation of Computational Time Reversal Imaging
21 pages, 8 figures
null
null
null
q-bio.OT q-bio.QM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Computational time reversal imaging can be used to locate the position of multiple scatterers in a known background medium. Here, we discuss a sparse approximation method for computational time-reversal imaging. The method is formulated entirely in the frequency domain, and besides imaging it can also be used for denoising, and to determine the magnitude of the scattering coefficients in the presence of moderate noise levels.
[ { "created": "Wed, 22 Apr 2009 08:16:07 GMT", "version": "v1" } ]
2009-04-23
[ [ "Andrecut", "M.", "" ] ]
Computational time reversal imaging can be used to locate the position of multiple scatterers in a known background medium. Here, we discuss a sparse approximation method for computational time-reversal imaging. The method is formulated entirely in the frequency domain, and besides imaging it can also be used for denoising, and to determine the magnitude of the scattering coefficients in the presence of moderate noise levels.
1206.0324
Swagatam Mukhopadhyay
Swagatam Mukhopadhyay, Pascal Grange, Anirvan M. Sengupta and Partha P. Mitra
What does the Allen Gene Expression Atlas tell us about mouse brain evolution?
14 pages
null
null
null
q-bio.QM q-bio.GN q-bio.NC q-bio.PE
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We use the Allen Gene Expression Atlas (AGEA) and the OMA ortholog dataset to investigate the evolution of mouse-brain neuroanatomy from the standpoint of the molecular evolution of brain-specific genes. For each such gene, using the phylogenetic tree for all fully sequenced species and the presence of orthologs of the gene in these species, we construct and assign a discrete measure of evolutionary age. The gene expression profile of all gene of similar age, relative to the average gene expression profile, distinguish regions of the brain that are over-represented in the corresponding evolutionary timescale. We argue that the conclusions one can draw on evolution of twelve major brain regions from such a molecular level analysis supplements existing knowledge of mouse brain evolution and introduces new quantitative tools, especially for comparative studies, when AGEA-like data sets for other species become available. Using the functional role of the genes representational of a certain evolutionary timescale and brain region we compare and contrast, wherever possible, our observations with existing knowledge in evolutionary neuroanatomy.
[ { "created": "Fri, 1 Jun 2012 22:54:52 GMT", "version": "v1" } ]
2012-06-05
[ [ "Mukhopadhyay", "Swagatam", "" ], [ "Grange", "Pascal", "" ], [ "Sengupta", "Anirvan M.", "" ], [ "Mitra", "Partha P.", "" ] ]
We use the Allen Gene Expression Atlas (AGEA) and the OMA ortholog dataset to investigate the evolution of mouse-brain neuroanatomy from the standpoint of the molecular evolution of brain-specific genes. For each such gene, using the phylogenetic tree for all fully sequenced species and the presence of orthologs of the gene in these species, we construct and assign a discrete measure of evolutionary age. The gene expression profile of all gene of similar age, relative to the average gene expression profile, distinguish regions of the brain that are over-represented in the corresponding evolutionary timescale. We argue that the conclusions one can draw on evolution of twelve major brain regions from such a molecular level analysis supplements existing knowledge of mouse brain evolution and introduces new quantitative tools, especially for comparative studies, when AGEA-like data sets for other species become available. Using the functional role of the genes representational of a certain evolutionary timescale and brain region we compare and contrast, wherever possible, our observations with existing knowledge in evolutionary neuroanatomy.
2402.17810
Qizhi Pei
Qizhi Pei, Lijun Wu, Kaiyuan Gao, Xiaozhuan Liang, Yin Fang, Jinhua Zhu, Shufang Xie, Tao Qin, Rui Yan
BioT5+: Towards Generalized Biological Understanding with IUPAC Integration and Multi-task Tuning
Accepted by ACL 2024 (Findings)
null
null
null
q-bio.QM cs.AI cs.CE cs.LG q-bio.BM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Recent research trends in computational biology have increasingly focused on integrating text and bio-entity modeling, especially in the context of molecules and proteins. However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e.g., IUPAC). This paper introduces BioT5+, an extension of the BioT5 framework, tailored to enhance biological research and drug discovery. BioT5+ incorporates several novel features: integration of IUPAC names for molecular understanding, inclusion of extensive bio-text and molecule data from sources like bioRxiv and PubChem, the multi-task instruction tuning for generality across tasks, and a numerical tokenization technique for improved processing of numerical data. These enhancements allow BioT5+ to bridge the gap between molecular representations and their textual descriptions, providing a more holistic understanding of biological entities, and largely improving the grounded reasoning of bio-text and bio-sequences. The model is pre-trained and fine-tuned with a large number of experiments, including \emph{3 types of problems (classification, regression, generation), 15 kinds of tasks, and 21 total benchmark datasets}, demonstrating the remarkable performance and state-of-the-art results in most cases. BioT5+ stands out for its ability to capture intricate relationships in biological data, thereby contributing significantly to bioinformatics and computational biology. Our code is available at \url{https://github.com/QizhiPei/BioT5}.
[ { "created": "Tue, 27 Feb 2024 12:43:09 GMT", "version": "v1" }, { "created": "Fri, 31 May 2024 14:07:00 GMT", "version": "v2" } ]
2024-06-03
[ [ "Pei", "Qizhi", "" ], [ "Wu", "Lijun", "" ], [ "Gao", "Kaiyuan", "" ], [ "Liang", "Xiaozhuan", "" ], [ "Fang", "Yin", "" ], [ "Zhu", "Jinhua", "" ], [ "Xie", "Shufang", "" ], [ "Qin", "Tao", "" ], [ "Yan", "Rui", "" ] ]
Recent research trends in computational biology have increasingly focused on integrating text and bio-entity modeling, especially in the context of molecules and proteins. However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of molecular structures, particularly in their textual representations (e.g., IUPAC). This paper introduces BioT5+, an extension of the BioT5 framework, tailored to enhance biological research and drug discovery. BioT5+ incorporates several novel features: integration of IUPAC names for molecular understanding, inclusion of extensive bio-text and molecule data from sources like bioRxiv and PubChem, the multi-task instruction tuning for generality across tasks, and a numerical tokenization technique for improved processing of numerical data. These enhancements allow BioT5+ to bridge the gap between molecular representations and their textual descriptions, providing a more holistic understanding of biological entities, and largely improving the grounded reasoning of bio-text and bio-sequences. The model is pre-trained and fine-tuned with a large number of experiments, including \emph{3 types of problems (classification, regression, generation), 15 kinds of tasks, and 21 total benchmark datasets}, demonstrating the remarkable performance and state-of-the-art results in most cases. BioT5+ stands out for its ability to capture intricate relationships in biological data, thereby contributing significantly to bioinformatics and computational biology. Our code is available at \url{https://github.com/QizhiPei/BioT5}.
1901.02919
Jose A. Carrillo
Jose A. Carrillo, Hideki Murakawa, Makoto Sato, Hideru Togashi, Olena Trush
A population dynamics model of cell-cell adhesion incorporating population pressure and density saturation
null
null
null
null
q-bio.CB
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We discuss several continuum cell-cell adhesion models based on the underlying microscopic assumptions. We propose an improvement on these models leading to sharp fronts and intermingling invasion fronts between different cell type populations. The model is based on basic principles of localized repulsion and nonlocal attraction due to adhesion forces at the microscopic level. The new model is able to capture both qualitatively and quantitatively experiments by Katsunuma et al. (2016) [J. Cell Biol. 212(5), pp. 561--575]. We also review some of the applications of these models in other areas of tissue growth in developmental biology. We finally explore the resulting qualitative behavior due to cell-cell repulsion.
[ { "created": "Wed, 9 Jan 2019 20:21:06 GMT", "version": "v1" } ]
2019-01-11
[ [ "Carrillo", "Jose A.", "" ], [ "Murakawa", "Hideki", "" ], [ "Sato", "Makoto", "" ], [ "Togashi", "Hideru", "" ], [ "Trush", "Olena", "" ] ]
We discuss several continuum cell-cell adhesion models based on the underlying microscopic assumptions. We propose an improvement on these models leading to sharp fronts and intermingling invasion fronts between different cell type populations. The model is based on basic principles of localized repulsion and nonlocal attraction due to adhesion forces at the microscopic level. The new model is able to capture both qualitatively and quantitatively experiments by Katsunuma et al. (2016) [J. Cell Biol. 212(5), pp. 561--575]. We also review some of the applications of these models in other areas of tissue growth in developmental biology. We finally explore the resulting qualitative behavior due to cell-cell repulsion.
2305.11425
Eric Mayor PhD
Eric Mayor
Neurotrophic Effects of Intermittent Fasting, Calorie Restriction and Exercise: A Review and Annotated Bibliography
null
null
null
null
q-bio.TO
http://creativecommons.org/licenses/by/4.0/
In the last decades, important progress has been achieved in the understanding of the neurotrophic effects of intermittent fasting (IF), caloric restriction (CR) and exercise. Improved neuroprotection, synaptic plasticity and adult neurogenesis (NSPAN) are essential examples of these neurotrophic effects. The importance in this respect of the metabolic switch from glucose to ketone bodies as cellular fuel has been highlighted. More recently, calorie restriction mimetics (CRMs; resveratrol and other polyphenols in particular) have been investigated thoroughly in relation to NSPAN. In the narrative review sections of this manuscript, recent findings on these essential functions are synthesized and the most important molecules involved are presented. The most researched signaling pathways (PI3K, Akt, mTOR, AMPK, GSK3$\beta$, ULK, MAPK, PGC-1$\alpha$, NF-$\kappa$B, sirtuins, Notch, Sonic hedgehog and Wnt) and processes (e.g., anti-inflammation, autophagy, apoptosis) that support or thwart neuroprotection, synaptic plasticity and neurogenesis are then briefly presented. This provides an accessible entry point to the literature. In the annotated bibliography section of this contribution, brief summaries are provided of about 30 literature reviews relating to the neurotrophic effects of interest in relation to IF, CR, CRMs and exercise. Most of the selected reviews address these essential functions from the perspective of healthier aging (sometimes discussing epigenetic factors) and the reduction of the risk for neurodegenerative diseases (Alzheimer's disease, Huntington's disease, Parkinson's disease) and depression or the improvement of cognitive function.
[ { "created": "Wed, 3 May 2023 15:50:54 GMT", "version": "v1" }, { "created": "Mon, 22 May 2023 07:22:52 GMT", "version": "v2" } ]
2023-05-23
[ [ "Mayor", "Eric", "" ] ]
In the last decades, important progress has been achieved in the understanding of the neurotrophic effects of intermittent fasting (IF), caloric restriction (CR) and exercise. Improved neuroprotection, synaptic plasticity and adult neurogenesis (NSPAN) are essential examples of these neurotrophic effects. The importance in this respect of the metabolic switch from glucose to ketone bodies as cellular fuel has been highlighted. More recently, calorie restriction mimetics (CRMs; resveratrol and other polyphenols in particular) have been investigated thoroughly in relation to NSPAN. In the narrative review sections of this manuscript, recent findings on these essential functions are synthesized and the most important molecules involved are presented. The most researched signaling pathways (PI3K, Akt, mTOR, AMPK, GSK3$\beta$, ULK, MAPK, PGC-1$\alpha$, NF-$\kappa$B, sirtuins, Notch, Sonic hedgehog and Wnt) and processes (e.g., anti-inflammation, autophagy, apoptosis) that support or thwart neuroprotection, synaptic plasticity and neurogenesis are then briefly presented. This provides an accessible entry point to the literature. In the annotated bibliography section of this contribution, brief summaries are provided of about 30 literature reviews relating to the neurotrophic effects of interest in relation to IF, CR, CRMs and exercise. Most of the selected reviews address these essential functions from the perspective of healthier aging (sometimes discussing epigenetic factors) and the reduction of the risk for neurodegenerative diseases (Alzheimer's disease, Huntington's disease, Parkinson's disease) and depression or the improvement of cognitive function.
2205.04871
Tao Jia
Yunsong Luo, Wenyu Chen, Jiang Qiu, Tao Jia
Accelerated functional brain aging in major depressive disorder: evidence from a large scale fMRI analysis of Chinese participants
32 pages,13 figures
Transl Psychiatry 12, 397 (2022)
10.1038/s41398-022-02162-y
null
q-bio.NC cs.LG
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Major depressive disorder (MDD) is one of the most common mental health conditions that has been intensively investigated for its association with brain atrophy and mortality. Recent studies reveal that the deviation between the predicted and the chronological age can be a marker of accelerated brain aging to characterize MDD. However, current conclusions are usually drawn based on structural MRI information collected from Caucasian participants. The universality of this biomarker needs to be further validated by subjects with different ethnic/racial backgrounds and by different types of data. Here we make use of the REST-meta-MDD, a large scale resting-state fMRI dataset collected from multiple cohort participants in China. We develop a stacking machine learning model based on 1101 healthy controls, which estimates a subject's chronological age from fMRI with promising accuracy. The trained model is then applied to 1276 MDD patients from 24 sites. We observe that MDD patients exhibit a $+4.43$ years ($\text{$p$} < 0.0001$, $\text{Cohen's $d$} = 0.35$, $\text{95\% CI}:1.86 - 3.91$) higher brain-predicted age difference (brain-PAD) compared to controls. In the MDD subgroup, we observe a statistically significant $+2.09$ years ($\text{$p$} < 0.05$, $\text{Cohen's $d$} = 0.134483$) brain-PAD in antidepressant users compared to medication-free patients. The statistical relationship observed is further checked by three different machine learning algorithms. The positive brain-PAD observed in participants in China confirms the presence of accelerated brain aging in MDD patients. The utilization of functional brain connectivity for age estimation verifies existing findings from a new dimension.
[ { "created": "Sun, 8 May 2022 09:26:46 GMT", "version": "v1" } ]
2022-10-18
[ [ "Luo", "Yunsong", "" ], [ "Chen", "Wenyu", "" ], [ "Qiu", "Jiang", "" ], [ "Jia", "Tao", "" ] ]
Major depressive disorder (MDD) is one of the most common mental health conditions that has been intensively investigated for its association with brain atrophy and mortality. Recent studies reveal that the deviation between the predicted and the chronological age can be a marker of accelerated brain aging to characterize MDD. However, current conclusions are usually drawn based on structural MRI information collected from Caucasian participants. The universality of this biomarker needs to be further validated by subjects with different ethnic/racial backgrounds and by different types of data. Here we make use of the REST-meta-MDD, a large scale resting-state fMRI dataset collected from multiple cohort participants in China. We develop a stacking machine learning model based on 1101 healthy controls, which estimates a subject's chronological age from fMRI with promising accuracy. The trained model is then applied to 1276 MDD patients from 24 sites. We observe that MDD patients exhibit a $+4.43$ years ($\text{$p$} < 0.0001$, $\text{Cohen's $d$} = 0.35$, $\text{95\% CI}:1.86 - 3.91$) higher brain-predicted age difference (brain-PAD) compared to controls. In the MDD subgroup, we observe a statistically significant $+2.09$ years ($\text{$p$} < 0.05$, $\text{Cohen's $d$} = 0.134483$) brain-PAD in antidepressant users compared to medication-free patients. The statistical relationship observed is further checked by three different machine learning algorithms. The positive brain-PAD observed in participants in China confirms the presence of accelerated brain aging in MDD patients. The utilization of functional brain connectivity for age estimation verifies existing findings from a new dimension.
2301.02554
Siamak Mehrkanoon
Sheng Kuang, Henry C. Woodruff, Renee Granzier, Thiemo J.A. van Nijnatten, Marc B.I. Lobbes, Marjolein L. Smidt, Philippe Lambin, Siamak Mehrkanoon
MSCDA: Multi-level Semantic-guided Contrast Improves Unsupervised Domain Adaptation for Breast MRI Segmentation in Small Datasets
17 pages, 8 figures
null
null
null
q-bio.QM cs.LG
http://creativecommons.org/licenses/by-nc-sa/4.0/
Deep learning (DL) applied to breast tissue segmentation in magnetic resonance imaging (MRI) has received increased attention in the last decade, however, the domain shift which arises from different vendors, acquisition protocols, and biological heterogeneity, remains an important but challenging obstacle on the path towards clinical implementation. In this paper, we propose a novel Multi-level Semantic-guided Contrastive Domain Adaptation (MSCDA) framework to address this issue in an unsupervised manner. Our approach incorporates self-training with contrastive learning to align feature representations between domains. In particular, we extend the contrastive loss by incorporating pixel-to-pixel, pixel-to-centroid, and centroid-to-centroid contrasts to better exploit the underlying semantic information of the image at different levels. To resolve the data imbalance problem, we utilize a category-wise cross-domain sampling strategy to sample anchors from target images and build a hybrid memory bank to store samples from source images. We have validated MSCDA with a challenging task of cross-domain breast MRI segmentation between datasets of healthy volunteers and invasive breast cancer patients. Extensive experiments show that MSCDA effectively improves the model's feature alignment capabilities between domains, outperforming state-of-the-art methods. Furthermore, the framework is shown to be label-efficient, achieving good performance with a smaller source dataset. The code is publicly available at \url{https://github.com/ShengKuangCN/MSCDA}.
[ { "created": "Wed, 4 Jan 2023 19:16:55 GMT", "version": "v1" }, { "created": "Thu, 8 Jun 2023 09:25:14 GMT", "version": "v2" } ]
2023-06-09
[ [ "Kuang", "Sheng", "" ], [ "Woodruff", "Henry C.", "" ], [ "Granzier", "Renee", "" ], [ "van Nijnatten", "Thiemo J. A.", "" ], [ "Lobbes", "Marc B. I.", "" ], [ "Smidt", "Marjolein L.", "" ], [ "Lambin", "Philippe", "" ], [ "Mehrkanoon", "Siamak", "" ] ]
Deep learning (DL) applied to breast tissue segmentation in magnetic resonance imaging (MRI) has received increased attention in the last decade, however, the domain shift which arises from different vendors, acquisition protocols, and biological heterogeneity, remains an important but challenging obstacle on the path towards clinical implementation. In this paper, we propose a novel Multi-level Semantic-guided Contrastive Domain Adaptation (MSCDA) framework to address this issue in an unsupervised manner. Our approach incorporates self-training with contrastive learning to align feature representations between domains. In particular, we extend the contrastive loss by incorporating pixel-to-pixel, pixel-to-centroid, and centroid-to-centroid contrasts to better exploit the underlying semantic information of the image at different levels. To resolve the data imbalance problem, we utilize a category-wise cross-domain sampling strategy to sample anchors from target images and build a hybrid memory bank to store samples from source images. We have validated MSCDA with a challenging task of cross-domain breast MRI segmentation between datasets of healthy volunteers and invasive breast cancer patients. Extensive experiments show that MSCDA effectively improves the model's feature alignment capabilities between domains, outperforming state-of-the-art methods. Furthermore, the framework is shown to be label-efficient, achieving good performance with a smaller source dataset. The code is publicly available at \url{https://github.com/ShengKuangCN/MSCDA}.
2005.07955
Suban Sahoo
Seshu Vardhan and Suban K Sahoo
In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
null
null
10.1016/j.compbiomed.2020.103936
null
q-bio.BM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Virtual screening of phytochemicals was performed through molecular docking, simulation, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, total 154 phytochemicals with analogous structure from limonoids and triterpenoids were selected to search potential inhibitors for the five therapeutic protein targets of SARS-CoV-2, i.e., 3CLpro (main protease), PLpro (papain-like protease), SGp-RBD (spike glycoprotein-receptor binding domain), RdRp (RNA dependent RNA polymerase) and ACE2 (angiotensin-converting enzyme 2). The in silico computational results revealed that the phytochemicals such as glycyrrhizic acid, limonin, 7-deacetyl-7-benzoylgedunin, maslinic acid, corosolic acid, obacunone and ursolic acid were found to be effective against the target proteins of SARS-CoV-2. The protein-ligand interaction study revealed that these phytochemicals bind with the amino acid residues at the active site of the target proteins. Therefore, the core structure of these potential hits can be used for further lead optimization to design drugs for SARS-CoV-2. Also, the medicinal plants containing these phytochemicals like licorice, neem, tulsi, citrus and olives can be used to formulate suitable therapeutic approaches in traditional medicines.
[ { "created": "Sat, 16 May 2020 11:22:59 GMT", "version": "v1" }, { "created": "Tue, 21 Jul 2020 12:15:53 GMT", "version": "v2" } ]
2020-07-30
[ [ "Vardhan", "Seshu", "" ], [ "Sahoo", "Suban K", "" ] ]
Virtual screening of phytochemicals was performed through molecular docking, simulation, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published literature on medicinal importance, total 154 phytochemicals with analogous structure from limonoids and triterpenoids were selected to search potential inhibitors for the five therapeutic protein targets of SARS-CoV-2, i.e., 3CLpro (main protease), PLpro (papain-like protease), SGp-RBD (spike glycoprotein-receptor binding domain), RdRp (RNA dependent RNA polymerase) and ACE2 (angiotensin-converting enzyme 2). The in silico computational results revealed that the phytochemicals such as glycyrrhizic acid, limonin, 7-deacetyl-7-benzoylgedunin, maslinic acid, corosolic acid, obacunone and ursolic acid were found to be effective against the target proteins of SARS-CoV-2. The protein-ligand interaction study revealed that these phytochemicals bind with the amino acid residues at the active site of the target proteins. Therefore, the core structure of these potential hits can be used for further lead optimization to design drugs for SARS-CoV-2. Also, the medicinal plants containing these phytochemicals like licorice, neem, tulsi, citrus and olives can be used to formulate suitable therapeutic approaches in traditional medicines.
2104.07165
Radostin Simitev
Peter Mortensen, Hao Gao, Godfrey Smith, Radostin D. Simitev
Addendum: Action potential propagation and block in a model of atrial tissue with myocyte-fibroblast coupling
Accepted in Mathematical Medicine and Biology: A Journal of the IMA (ISSN (Online):1477-8602) on 2021-04-14
null
10.1093/imammb/dqab005
null
q-bio.TO nlin.PS physics.bio-ph
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The analytical theory of our earlier study (Mortensen et al. (2021), Mathematical Medicine and Biology, 38(1), pp. 106-131) is extended to address the outstanding cases of fibroblast barrier distribution and myocyte strait distribution. In particular, closed-form approximations to the resting membrane potential and to the critical parameter values for propagation are derived for these two non-uniform fibroblast distributions and are in good agreement with numerical estimates.
[ { "created": "Wed, 14 Apr 2021 23:48:46 GMT", "version": "v1" } ]
2021-04-16
[ [ "Mortensen", "Peter", "" ], [ "Gao", "Hao", "" ], [ "Smith", "Godfrey", "" ], [ "Simitev", "Radostin D.", "" ] ]
The analytical theory of our earlier study (Mortensen et al. (2021), Mathematical Medicine and Biology, 38(1), pp. 106-131) is extended to address the outstanding cases of fibroblast barrier distribution and myocyte strait distribution. In particular, closed-form approximations to the resting membrane potential and to the critical parameter values for propagation are derived for these two non-uniform fibroblast distributions and are in good agreement with numerical estimates.
2208.04311
Farzaneh Esmaili
Farzaneh Esmaili, Mahdi Pourmirzaei, Shahin Ramazi, Seyedehsamaneh Shojaeilangari, Elham Yavari
A Review of Machine Learning and Algorithmic Methods for Protein Phosphorylation Sites Prediction
45 pages, 9 figures, 3 tables. arXiv admin note: text overlap with arXiv:2108.04951
null
null
null
q-bio.QM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Post-translational modifications (PTMs) have key roles in extending the functional diversity of proteins and as a result, regulating diverse cellular processes in prokaryotic and eukaryotic organisms. Phosphorylation modification is a vital PTM that occurs in most proteins and plays a significant role in many biological processes. Disorders in the phosphorylation process lead to multiple diseases including neurological disorders and cancers. The purpose of this review paper is to organize this body of knowledge associated with phosphorylation site (p-site) prediction to facilitate future research in this field. At first, we comprehensively reviewed all related databases and introduced all steps regarding dataset creation, data preprocessing and method evaluation in p-site prediction. Next, we investigated p-sites prediction methods which fall into two computational groups: Algorithmic and Machine Learning (ML). Additionally, it was shown that there are basically two main approaches for p-sites prediction by ML: conventional and End-to-End deep learning methods, which were given an overview for both of them. Moreover, this study introduced the most important feature extraction techniques which have mostly been used in p-site prediction. Finally, we created three test sets from new proteins related to the 2022th released version of the dbPTM database based on general and human species. Evaluation of the available online tools on the test sets showed quite poor performance for p-sites prediction. Keywords: Phosphorylation, Machine Learning, Deep Learning, Post Translation Modification, Databases
[ { "created": "Thu, 4 Aug 2022 19:31:22 GMT", "version": "v1" } ]
2022-08-10
[ [ "Esmaili", "Farzaneh", "" ], [ "Pourmirzaei", "Mahdi", "" ], [ "Ramazi", "Shahin", "" ], [ "Shojaeilangari", "Seyedehsamaneh", "" ], [ "Yavari", "Elham", "" ] ]
Post-translational modifications (PTMs) have key roles in extending the functional diversity of proteins and as a result, regulating diverse cellular processes in prokaryotic and eukaryotic organisms. Phosphorylation modification is a vital PTM that occurs in most proteins and plays a significant role in many biological processes. Disorders in the phosphorylation process lead to multiple diseases including neurological disorders and cancers. The purpose of this review paper is to organize this body of knowledge associated with phosphorylation site (p-site) prediction to facilitate future research in this field. At first, we comprehensively reviewed all related databases and introduced all steps regarding dataset creation, data preprocessing and method evaluation in p-site prediction. Next, we investigated p-sites prediction methods which fall into two computational groups: Algorithmic and Machine Learning (ML). Additionally, it was shown that there are basically two main approaches for p-sites prediction by ML: conventional and End-to-End deep learning methods, which were given an overview for both of them. Moreover, this study introduced the most important feature extraction techniques which have mostly been used in p-site prediction. Finally, we created three test sets from new proteins related to the 2022th released version of the dbPTM database based on general and human species. Evaluation of the available online tools on the test sets showed quite poor performance for p-sites prediction. Keywords: Phosphorylation, Machine Learning, Deep Learning, Post Translation Modification, Databases
q-bio/0607002
Fail Gafarov M
Fail M. Gafarov
Self-wiring in neural nets of point-like cortical neurons fails to reproduce cytoarchitectural differences
13 pages, 5 figures
Journal of Integrative Neuroscience, Vol. 5, No. 2(2006) 159-169
null
null
q-bio.NC cond-mat.dis-nn
null
We propose a model for description of activity-dependent evolution and self-wiring between binary neurons. Specifically, this model can be used for investigation of growth of neuronal connectivity in the developing neocortex. By using computational simulations with appropriate training pattern sequences, we show that long-term memory can be encoded in neuronal connectivity and that the external stimulations form part of the functioning neocortical circuit. It is proposed that such binary neuron representations of point-like cortical neurons fail to reproduce cytoarchitectural differences of the neocortical organization, which has implications for inadequacies of compartmental models.
[ { "created": "Tue, 4 Jul 2006 11:47:09 GMT", "version": "v1" } ]
2007-05-23
[ [ "Gafarov", "Fail M.", "" ] ]
We propose a model for description of activity-dependent evolution and self-wiring between binary neurons. Specifically, this model can be used for investigation of growth of neuronal connectivity in the developing neocortex. By using computational simulations with appropriate training pattern sequences, we show that long-term memory can be encoded in neuronal connectivity and that the external stimulations form part of the functioning neocortical circuit. It is proposed that such binary neuron representations of point-like cortical neurons fail to reproduce cytoarchitectural differences of the neocortical organization, which has implications for inadequacies of compartmental models.
2207.01586
Zhihang Hu
Tao Shen, Zhihang Hu, Zhangzhi Peng, Jiayang Chen, Peng Xiong, Liang Hong, Liangzhen Zheng, Yixuan Wang, Irwin King, Sheng Wang, Siqi Sun, and Yu Li
E2Efold-3D: End-to-End Deep Learning Method for accurate de novo RNA 3D Structure Prediction
null
null
null
null
q-bio.QM cs.LG q-bio.BM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
RNA structure determination and prediction can promote RNA-targeted drug development and engineerable synthetic elements design. But due to the intrinsic structural flexibility of RNAs, all the three mainstream structure determination methods (X-ray crystallography, NMR, and Cryo-EM) encounter challenges when resolving the RNA structures, which leads to the scarcity of the resolved RNA structures. Computational prediction approaches emerge as complementary to the experimental techniques. However, none of the \textit{de novo} approaches is based on deep learning since too few structures are available. Instead, most of them apply the time-consuming sampling-based strategies, and their performance seems to hit the plateau. In this work, we develop the first end-to-end deep learning approach, E2Efold-3D, to accurately perform the \textit{de novo} RNA structure prediction. Several novel components are proposed to overcome the data scarcity, such as a fully-differentiable end-to-end pipeline, secondary structure-assisted self-distillation, and parameter-efficient backbone formulation. Such designs are validated on the independent, non-overlapping RNA puzzle testing dataset and reach an average sub-4 \AA{} root-mean-square deviation, demonstrating its superior performance compared to state-of-the-art approaches. Interestingly, it also achieves promising results when predicting RNA complex structures, a feat that none of the previous systems could accomplish. When E2Efold-3D is coupled with the experimental techniques, the RNA structure prediction field can be greatly advanced.
[ { "created": "Mon, 4 Jul 2022 17:15:35 GMT", "version": "v1" } ]
2022-07-05
[ [ "Shen", "Tao", "" ], [ "Hu", "Zhihang", "" ], [ "Peng", "Zhangzhi", "" ], [ "Chen", "Jiayang", "" ], [ "Xiong", "Peng", "" ], [ "Hong", "Liang", "" ], [ "Zheng", "Liangzhen", "" ], [ "Wang", "Yixuan", "" ], [ "King", "Irwin", "" ], [ "Wang", "Sheng", "" ], [ "Sun", "Siqi", "" ], [ "Li", "Yu", "" ] ]
RNA structure determination and prediction can promote RNA-targeted drug development and engineerable synthetic elements design. But due to the intrinsic structural flexibility of RNAs, all the three mainstream structure determination methods (X-ray crystallography, NMR, and Cryo-EM) encounter challenges when resolving the RNA structures, which leads to the scarcity of the resolved RNA structures. Computational prediction approaches emerge as complementary to the experimental techniques. However, none of the \textit{de novo} approaches is based on deep learning since too few structures are available. Instead, most of them apply the time-consuming sampling-based strategies, and their performance seems to hit the plateau. In this work, we develop the first end-to-end deep learning approach, E2Efold-3D, to accurately perform the \textit{de novo} RNA structure prediction. Several novel components are proposed to overcome the data scarcity, such as a fully-differentiable end-to-end pipeline, secondary structure-assisted self-distillation, and parameter-efficient backbone formulation. Such designs are validated on the independent, non-overlapping RNA puzzle testing dataset and reach an average sub-4 \AA{} root-mean-square deviation, demonstrating its superior performance compared to state-of-the-art approaches. Interestingly, it also achieves promising results when predicting RNA complex structures, a feat that none of the previous systems could accomplish. When E2Efold-3D is coupled with the experimental techniques, the RNA structure prediction field can be greatly advanced.
2306.13770
Shengming Zhang
Shengming Zhang and Yizhou Sun
Meta-Path-based Probabilistic Soft Logic for Drug-Target Interaction Prediction
null
null
null
null
q-bio.BM cs.LG
http://creativecommons.org/licenses/by/4.0/
Drug-target interaction (DTI) prediction, which aims at predicting whether a drug will be bounded to a target, have received wide attention recently, with the goal to automate and accelerate the costly process of drug design. Most of the recently proposed methods use single drug-drug similarity and target-target similarity information for DTI prediction, which are unable to take advantage of the abundant information regarding various types of similarities between them. Very recently, some methods are proposed to leverage multi-similarity information, however, they still lack the ability to take into consideration the rich topological information of all sorts of knowledge bases where the drugs and targets reside in. More importantly, the time consumption of these approaches is very high, which prevents the usage of large-scale network information. We thus propose a network-based drug-target interaction prediction approach, which applies probabilistic soft logic (PSL) to meta-paths on a heterogeneous network that contains multiple sources of information, including drug-drug similarities, target-target similarities, drug-target interactions, and other potential information. Our approach is based on the PSL graphical model and uses meta-path counts instead of path instances to reduce the number of rule instances of PSL. We compare our model against five methods, on three open-source datasets. The experimental results show that our approach outperforms all the five baselines in terms of AUPR score and AUC score.
[ { "created": "Sun, 25 Jun 2023 02:30:38 GMT", "version": "v1" } ]
2023-06-27
[ [ "Zhang", "Shengming", "" ], [ "Sun", "Yizhou", "" ] ]
Drug-target interaction (DTI) prediction, which aims at predicting whether a drug will be bounded to a target, have received wide attention recently, with the goal to automate and accelerate the costly process of drug design. Most of the recently proposed methods use single drug-drug similarity and target-target similarity information for DTI prediction, which are unable to take advantage of the abundant information regarding various types of similarities between them. Very recently, some methods are proposed to leverage multi-similarity information, however, they still lack the ability to take into consideration the rich topological information of all sorts of knowledge bases where the drugs and targets reside in. More importantly, the time consumption of these approaches is very high, which prevents the usage of large-scale network information. We thus propose a network-based drug-target interaction prediction approach, which applies probabilistic soft logic (PSL) to meta-paths on a heterogeneous network that contains multiple sources of information, including drug-drug similarities, target-target similarities, drug-target interactions, and other potential information. Our approach is based on the PSL graphical model and uses meta-path counts instead of path instances to reduce the number of rule instances of PSL. We compare our model against five methods, on three open-source datasets. The experimental results show that our approach outperforms all the five baselines in terms of AUPR score and AUC score.
1907.06486
Pierre Baudot
Pierre Baudot
The Poincar\'e-Boltzmann Machine: from Statistical Physics to Machine Learning and back
null
null
null
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
This paper presents the computational methods of information cohomology applied to genetic expression in and in the companion paper and proposes its interpretations in terms of statistical physics and machine learning. In order to further underline the Hochschild cohomological nature af information functions and chain rules, following, the computation of the cohomology in low degrees is detailed to show more directly that the $k$ multivariate mutual-informations (I_k) are k-coboundaries. The k-cocycles condition corresponds to I_k=0, generalizing statistical independence. Hence the cohomology quantifies the statistical dependences and the obstruction to factorization. The topological approach allows to investigate information in the multivariate case without the assumptions of independent identically distributed variables and without mean field approximations. We develop the computationally tractable subcase of simplicial information cohomology represented by entropy H_k and information I_k landscapes and their respective paths. The I_1 component defines a self-internal energy U_k, and I_k,k>1 components define the contribution to a free energy G_k (the total correlation) of the k-body interactions. The set of information paths in simplicial structures is in bijection with the symmetric group and random processes, provides a trivial topological expression of the 2nd law of thermodynamic. The local minima of free-energy, related to conditional information negativity, and conditional independence, characterize a minimum free energy complex. This complex formalizes the minimum free-energy principle in topology, provides a definition of a complex system, and characterizes a multiplicity of local minima that quantifies the diversity observed in biology. I give an interpretation of this complex in terms of frustration in glass and of Van Der Walls k-body interactions for data points.
[ { "created": "Sat, 6 Jul 2019 18:26:19 GMT", "version": "v1" } ]
2019-07-16
[ [ "Baudot", "Pierre", "" ] ]
This paper presents the computational methods of information cohomology applied to genetic expression in and in the companion paper and proposes its interpretations in terms of statistical physics and machine learning. In order to further underline the Hochschild cohomological nature af information functions and chain rules, following, the computation of the cohomology in low degrees is detailed to show more directly that the $k$ multivariate mutual-informations (I_k) are k-coboundaries. The k-cocycles condition corresponds to I_k=0, generalizing statistical independence. Hence the cohomology quantifies the statistical dependences and the obstruction to factorization. The topological approach allows to investigate information in the multivariate case without the assumptions of independent identically distributed variables and without mean field approximations. We develop the computationally tractable subcase of simplicial information cohomology represented by entropy H_k and information I_k landscapes and their respective paths. The I_1 component defines a self-internal energy U_k, and I_k,k>1 components define the contribution to a free energy G_k (the total correlation) of the k-body interactions. The set of information paths in simplicial structures is in bijection with the symmetric group and random processes, provides a trivial topological expression of the 2nd law of thermodynamic. The local minima of free-energy, related to conditional information negativity, and conditional independence, characterize a minimum free energy complex. This complex formalizes the minimum free-energy principle in topology, provides a definition of a complex system, and characterizes a multiplicity of local minima that quantifies the diversity observed in biology. I give an interpretation of this complex in terms of frustration in glass and of Van Der Walls k-body interactions for data points.
0705.2747
Vladimir Gubernov
A.V. Kolobov, V.V. Gubernov, A.A. Polezhaev
Autowaves in the model of avascular tumour growth
9 pages, 7 figures
null
null
null
q-bio.TO nlin.PS
null
A mathematical model of infiltrative tumour growth taking into account cell proliferation, death and motility is considered. The model is formulated in terms of local cell density and nutrient (oxygen) concentration. In the model the rate of cell death depends on the local nutrient level. Thus heterogeneous nutrient distribution in tissue affects tumour structure and development. The existence of automodel solutions is demonstrated and their properties are investigated. The results are compared to the properties of the Kolmogorov-Petrovskii-Piskunov and Fisher equations. Influence of the nutrient distribution on the autowave speed selection as well as on the relaxation to automodel solution is demonstrated. The model adequately describes the data, observed in experiments.
[ { "created": "Fri, 18 May 2007 19:06:02 GMT", "version": "v1" } ]
2007-05-23
[ [ "Kolobov", "A. V.", "" ], [ "Gubernov", "V. V.", "" ], [ "Polezhaev", "A. A.", "" ] ]
A mathematical model of infiltrative tumour growth taking into account cell proliferation, death and motility is considered. The model is formulated in terms of local cell density and nutrient (oxygen) concentration. In the model the rate of cell death depends on the local nutrient level. Thus heterogeneous nutrient distribution in tissue affects tumour structure and development. The existence of automodel solutions is demonstrated and their properties are investigated. The results are compared to the properties of the Kolmogorov-Petrovskii-Piskunov and Fisher equations. Influence of the nutrient distribution on the autowave speed selection as well as on the relaxation to automodel solution is demonstrated. The model adequately describes the data, observed in experiments.
2009.14280
Yusheng Jiao
Yusheng Jiao, Feng Ling, Sina Heydari, Nicolas Heess, Josh Merel and Eva Kanso
Learning to swim in potential flow
null
Phys. Rev. Fluids 6, 050505 (2021)
10.1103/PhysRevFluids.6.050505
null
q-bio.QM cs.LG physics.flu-dyn q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Fish swim by undulating their bodies. These propulsive motions require coordinated shape changes of a body that interacts with its fluid environment, but the specific shape coordination that leads to robust turning and swimming motions remains unclear. To address the problem of underwater motion planning, we propose a simple model of a three-link fish swimming in a potential flow environment and we use model-free reinforcement learning for shape control. We arrive at optimal shape changes for two swimming tasks: swimming in a desired direction and swimming towards a known target. This fish model belongs to a class of problems in geometric mechanics, known as driftless dynamical systems, which allow us to analyze the swimming behavior in terms of geometric phases over the shape space of the fish. These geometric methods are less intuitive in the presence of drift. Here, we use the shape space analysis as a tool for assessing, visualizing, and interpreting the control policies obtained via reinforcement learning in the absence of drift. We then examine the robustness of these policies to drift-related perturbations. Although the fish has no direct control over the drift itself, it learns to take advantage of the presence of moderate drift to reach its target.
[ { "created": "Wed, 30 Sep 2020 06:31:27 GMT", "version": "v1" }, { "created": "Mon, 7 Dec 2020 23:59:01 GMT", "version": "v2" } ]
2021-05-19
[ [ "Jiao", "Yusheng", "" ], [ "Ling", "Feng", "" ], [ "Heydari", "Sina", "" ], [ "Heess", "Nicolas", "" ], [ "Merel", "Josh", "" ], [ "Kanso", "Eva", "" ] ]
Fish swim by undulating their bodies. These propulsive motions require coordinated shape changes of a body that interacts with its fluid environment, but the specific shape coordination that leads to robust turning and swimming motions remains unclear. To address the problem of underwater motion planning, we propose a simple model of a three-link fish swimming in a potential flow environment and we use model-free reinforcement learning for shape control. We arrive at optimal shape changes for two swimming tasks: swimming in a desired direction and swimming towards a known target. This fish model belongs to a class of problems in geometric mechanics, known as driftless dynamical systems, which allow us to analyze the swimming behavior in terms of geometric phases over the shape space of the fish. These geometric methods are less intuitive in the presence of drift. Here, we use the shape space analysis as a tool for assessing, visualizing, and interpreting the control policies obtained via reinforcement learning in the absence of drift. We then examine the robustness of these policies to drift-related perturbations. Although the fish has no direct control over the drift itself, it learns to take advantage of the presence of moderate drift to reach its target.
1503.05869
Alexander Gorban
Evgeny M. Mirkes, Thomas Walsh, Edward J. Louis, Alexander N. Gorban
Long and short range multi-locus QTL interactions in a complex trait of yeast
null
null
null
null
q-bio.GN
http://creativecommons.org/licenses/by/3.0/
We analyse interactions of Quantitative Trait Loci (QTL) in heat selected yeast by comparing them to an unselected pool of random individuals. Here we re-examine data on individual F12 progeny selected for heat tolerance, which have been genotyped at 25 locations identified by sequencing a selected pool [Parts, L., Cubillos, F. A., Warringer, J., Jain, K., Salinas, F., Bumpstead, S. J., Molin, M., Zia, A., Simpson, J. T., Quail, M. A., Moses, A., Louis, E. J., Durbin, R., and Liti, G. (2011). Genome research, 21(7), 1131-1138]. 960 individuals were genotyped at these locations and multi-locus genotype frequencies were compared to 172 sequenced individuals from the original unselected pool (a control group). Various non-random associations were found across the genome, both within chromosomes and between chromosomes. Some of the non-random associations are likely due to retention of linkage disequilibrium in the F12 population, however many, including the inter-chromosomal interactions, must be due to genetic interactions in heat tolerance. One region of particular interest involves 3 linked loci on chromosome IV where the central variant responsible for heat tolerance is antagonistic, coming from the heat sensitive parent and the flanking ones are from the more heat tolerant parent. The 3-locus haplotypes in the selected individuals represent a highly biased sample of the population haplotypes with rare double recombinants in high frequency. These were missed in the original analysis and would never be seen without the multigenerational approach. We show that a statistical analysis of entropy and information gain in genotypes of a selected population can reveal further interactions than previously seen. Importantly this must be done in comparison to the unselected population's genotypes to account for inherent biases in the original population.
[ { "created": "Thu, 19 Mar 2015 18:31:08 GMT", "version": "v1" } ]
2015-03-20
[ [ "Mirkes", "Evgeny M.", "" ], [ "Walsh", "Thomas", "" ], [ "Louis", "Edward J.", "" ], [ "Gorban", "Alexander N.", "" ] ]
We analyse interactions of Quantitative Trait Loci (QTL) in heat selected yeast by comparing them to an unselected pool of random individuals. Here we re-examine data on individual F12 progeny selected for heat tolerance, which have been genotyped at 25 locations identified by sequencing a selected pool [Parts, L., Cubillos, F. A., Warringer, J., Jain, K., Salinas, F., Bumpstead, S. J., Molin, M., Zia, A., Simpson, J. T., Quail, M. A., Moses, A., Louis, E. J., Durbin, R., and Liti, G. (2011). Genome research, 21(7), 1131-1138]. 960 individuals were genotyped at these locations and multi-locus genotype frequencies were compared to 172 sequenced individuals from the original unselected pool (a control group). Various non-random associations were found across the genome, both within chromosomes and between chromosomes. Some of the non-random associations are likely due to retention of linkage disequilibrium in the F12 population, however many, including the inter-chromosomal interactions, must be due to genetic interactions in heat tolerance. One region of particular interest involves 3 linked loci on chromosome IV where the central variant responsible for heat tolerance is antagonistic, coming from the heat sensitive parent and the flanking ones are from the more heat tolerant parent. The 3-locus haplotypes in the selected individuals represent a highly biased sample of the population haplotypes with rare double recombinants in high frequency. These were missed in the original analysis and would never be seen without the multigenerational approach. We show that a statistical analysis of entropy and information gain in genotypes of a selected population can reveal further interactions than previously seen. Importantly this must be done in comparison to the unselected population's genotypes to account for inherent biases in the original population.
2208.02457
Giorgio Kaniadakis
G. Kaniadakis
Novel predator-prey model admitting exact analytical solution
Typos corrected, 7 pages, 40 references, LATEX
Physical Review E 106, 044401 (2022)
10.1103/PhysRevE.106.044401
null
q-bio.PE cond-mat.stat-mech nlin.SI physics.bio-ph physics.soc-ph
http://creativecommons.org/licenses/by/4.0/
The Lotka-Volterra predator-prey model still represents the paradigm for the description of the competition in population dynamics. Despite its extreme simplicity, it does not admit an analytical solution, and for this reason, numerical integration methods are usually adopted to apply it to various fields of science. The aim of the present work is to investigate the existence of new predator-prey models sharing the broad features of the standard Lotka-Volterra model and, at the same time, offer the advantage of possessing exact analytical solutions. To this purpose, a general Hamiltonian formalism, which is suitable for treating a large class of predator-prey models in population dynamics within the same framework, has been developed as a first step. The only existing model having the property of admitting a simple exact analytical solution, is identified within the above class of models. The solution of this special predator-prey model is obtained explicitly, in terms of known elementary functions, and its main properties are studied. Finally, the generalization of this model, based on the concept of power-law competition, as well as its extension to the case of $N$-component competition systems, are considered.
[ { "created": "Thu, 4 Aug 2022 04:59:31 GMT", "version": "v1" }, { "created": "Fri, 14 Oct 2022 19:22:03 GMT", "version": "v2" } ]
2022-10-18
[ [ "Kaniadakis", "G.", "" ] ]
The Lotka-Volterra predator-prey model still represents the paradigm for the description of the competition in population dynamics. Despite its extreme simplicity, it does not admit an analytical solution, and for this reason, numerical integration methods are usually adopted to apply it to various fields of science. The aim of the present work is to investigate the existence of new predator-prey models sharing the broad features of the standard Lotka-Volterra model and, at the same time, offer the advantage of possessing exact analytical solutions. To this purpose, a general Hamiltonian formalism, which is suitable for treating a large class of predator-prey models in population dynamics within the same framework, has been developed as a first step. The only existing model having the property of admitting a simple exact analytical solution, is identified within the above class of models. The solution of this special predator-prey model is obtained explicitly, in terms of known elementary functions, and its main properties are studied. Finally, the generalization of this model, based on the concept of power-law competition, as well as its extension to the case of $N$-component competition systems, are considered.
0802.3274
Simone Pigolotti
Simone Pigolotti, Cristobal Lopez, Emilio Hernandez-Garcia, Ken Haste Andersen
How Gaussian competition leads to lumpy or uniform species distributions
11 pages, 3 figures, revised version
Theoretical Ecology: Volume 3, Issue 2 (2010), 89
10.1007/s12080-009-0056-2
null
q-bio.PE nlin.PS
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
A central model in theoretical ecology considers the competition of a range of species for a broad spectrum of resources. Recent studies have shown that essentially two different outcomes are possible. Either the species surviving competition are more or less uniformly distributed over the resource spectrum, or their distribution is 'lumped' (or 'clumped'), consisting of clusters of species with similar resource use that are separated by gaps in resource space. Which of these outcomes will occur crucially depends on the competition kernel, which reflects the shape of the resource utilization pattern of the competing species. Most models considered in the literature assume a Gaussian competition kernel. This is unfortunate, since predictions based on such a Gaussian assumption are not robust. In fact, Gaussian kernels are a border case scenario, and slight deviations from this function can lead to either uniform or lumped species distributions. Here we illustrate the non-robustness of the Gaussian assumption by simulating different implementations of the standard competition model with constant carrying capacity. In this scenario, lumped species distributions can come about by secondary ecological or evolutionary mechanisms or by details of the numerical implementation of the model. We analyze the origin of this sensitivity and discuss it in the context of recent applications of the model.
[ { "created": "Fri, 22 Feb 2008 09:30:17 GMT", "version": "v1" }, { "created": "Thu, 4 Dec 2008 17:33:08 GMT", "version": "v2" }, { "created": "Fri, 21 Aug 2009 09:12:47 GMT", "version": "v3" } ]
2010-04-05
[ [ "Pigolotti", "Simone", "" ], [ "Lopez", "Cristobal", "" ], [ "Hernandez-Garcia", "Emilio", "" ], [ "Andersen", "Ken Haste", "" ] ]
A central model in theoretical ecology considers the competition of a range of species for a broad spectrum of resources. Recent studies have shown that essentially two different outcomes are possible. Either the species surviving competition are more or less uniformly distributed over the resource spectrum, or their distribution is 'lumped' (or 'clumped'), consisting of clusters of species with similar resource use that are separated by gaps in resource space. Which of these outcomes will occur crucially depends on the competition kernel, which reflects the shape of the resource utilization pattern of the competing species. Most models considered in the literature assume a Gaussian competition kernel. This is unfortunate, since predictions based on such a Gaussian assumption are not robust. In fact, Gaussian kernels are a border case scenario, and slight deviations from this function can lead to either uniform or lumped species distributions. Here we illustrate the non-robustness of the Gaussian assumption by simulating different implementations of the standard competition model with constant carrying capacity. In this scenario, lumped species distributions can come about by secondary ecological or evolutionary mechanisms or by details of the numerical implementation of the model. We analyze the origin of this sensitivity and discuss it in the context of recent applications of the model.
1802.03397
Sagnik Bhattacharyya
Subhadip Paul, Satyam Mukherjee, Sagnik Bhattacharyya
Network organization of coopetitive genetic influences on cortical morphologies
32 pages, 3 tables, 2 figures; 1 supplementary method and 1 supplementary figure
null
null
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Brain can be represented as a network, where regions are the nodes and relations between the regions are edges. Within a network, co-existence of cooperative and competitive relationships between different nodes is called coopetition. Inter-regional genetic influences on morphological phenotypes (cortical thickness, surface area) of cortex display such coopetitive relationships. Here, we have represented these genetic influences as a network and shown that cooperative and competitive genetic influences on cortical morphological phenotypes follow distinct organization principles. Utilizing the theory of structural balance, we have shown that the pattern of collective regulation of cortical morphological phenotypes by cooperative and competitive genetic influences are overall bilaterally symmetric and such patterns of collective genetic regulation are similar to the principal modes of population variation of cortical morphological phenotypes. Finally, we have observed that the maximally and minimally imbalanced regions corresponding to the collective genetic regulation partially overlap with the cortical structural network hubs.
[ { "created": "Fri, 9 Feb 2018 17:38:57 GMT", "version": "v1" } ]
2018-02-13
[ [ "Paul", "Subhadip", "" ], [ "Mukherjee", "Satyam", "" ], [ "Bhattacharyya", "Sagnik", "" ] ]
Brain can be represented as a network, where regions are the nodes and relations between the regions are edges. Within a network, co-existence of cooperative and competitive relationships between different nodes is called coopetition. Inter-regional genetic influences on morphological phenotypes (cortical thickness, surface area) of cortex display such coopetitive relationships. Here, we have represented these genetic influences as a network and shown that cooperative and competitive genetic influences on cortical morphological phenotypes follow distinct organization principles. Utilizing the theory of structural balance, we have shown that the pattern of collective regulation of cortical morphological phenotypes by cooperative and competitive genetic influences are overall bilaterally symmetric and such patterns of collective genetic regulation are similar to the principal modes of population variation of cortical morphological phenotypes. Finally, we have observed that the maximally and minimally imbalanced regions corresponding to the collective genetic regulation partially overlap with the cortical structural network hubs.
2211.07024
Ryuta Mizutani
Ryuta Mizutani, Rino Saiga, Yoshiro Yamamoto, Masayuki Uesugi, Akihisa Takeuchi, Kentaro Uesugi, Yasuko Terada, Yoshio Suzuki, Vincent De Andrade, Francesco De Carlo, Susumu Takekoshi, Chie Inomoto, Naoya Nakamura, Youta Torii, Itaru Kushima, Shuji Iritani, Norio Ozaki, Kenichi Oshima, Masanari Itokawa, and Makoto Arai
Structural aging of human neurons is the opposite of the changes in schizophrenia
24 pages, 5 figures. arXiv admin note: text overlap with arXiv:2007.00212
null
10.1371/journal.pone.0287646
null
q-bio.NC physics.bio-ph physics.med-ph q-bio.TO
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Human mentality develops with age and is altered in psychiatric disorders, though their underlying mechanism is unknown. In this study, we analyzed nanometer-scale three-dimensional structures of brain tissues of the anterior cingulate cortex from eight schizophrenia and eight control cases. The distribution profiles of neurite curvature of the control cases showed a trend depending on their age, resulting in an age-correlated decrease in the standard deviation of neurite curvature (Pearson's r = -0.80, p = 0.018). In contrast to the control cases, the schizophrenia cases deviate upward from this correlation, exhibiting a 60% higher neurite curvature compared with the controls (p = 7.8 x 10^(-4)). The neurite curvature also showed a correlation with a hallucination score (Pearson's r = 0.80, p = 1.8 x 10^(-4)), indicating that neurite structure is relevant to brain function. We suggest that neurite curvature plays a pivotal role in brain aging and can be used as a hallmark to exploit a novel treatment of schizophrenia. This nano-CT paper is the result of our decade-long analysis and is unprecedented in terms of number of cases.
[ { "created": "Sun, 13 Nov 2022 21:51:48 GMT", "version": "v1" } ]
2023-07-19
[ [ "Mizutani", "Ryuta", "" ], [ "Saiga", "Rino", "" ], [ "Yamamoto", "Yoshiro", "" ], [ "Uesugi", "Masayuki", "" ], [ "Takeuchi", "Akihisa", "" ], [ "Uesugi", "Kentaro", "" ], [ "Terada", "Yasuko", "" ], [ "Suzuki", "Yoshio", "" ], [ "De Andrade", "Vincent", "" ], [ "De Carlo", "Francesco", "" ], [ "Takekoshi", "Susumu", "" ], [ "Inomoto", "Chie", "" ], [ "Nakamura", "Naoya", "" ], [ "Torii", "Youta", "" ], [ "Kushima", "Itaru", "" ], [ "Iritani", "Shuji", "" ], [ "Ozaki", "Norio", "" ], [ "Oshima", "Kenichi", "" ], [ "Itokawa", "Masanari", "" ], [ "Arai", "Makoto", "" ] ]
Human mentality develops with age and is altered in psychiatric disorders, though their underlying mechanism is unknown. In this study, we analyzed nanometer-scale three-dimensional structures of brain tissues of the anterior cingulate cortex from eight schizophrenia and eight control cases. The distribution profiles of neurite curvature of the control cases showed a trend depending on their age, resulting in an age-correlated decrease in the standard deviation of neurite curvature (Pearson's r = -0.80, p = 0.018). In contrast to the control cases, the schizophrenia cases deviate upward from this correlation, exhibiting a 60% higher neurite curvature compared with the controls (p = 7.8 x 10^(-4)). The neurite curvature also showed a correlation with a hallucination score (Pearson's r = 0.80, p = 1.8 x 10^(-4)), indicating that neurite structure is relevant to brain function. We suggest that neurite curvature plays a pivotal role in brain aging and can be used as a hallmark to exploit a novel treatment of schizophrenia. This nano-CT paper is the result of our decade-long analysis and is unprecedented in terms of number of cases.
1907.12309
Sushrut Thorat
Sushrut Thorat, Giacomo Aldegheri, Marcel A. J. van Gerven, Marius V. Peelen
Modulation of early visual processing alleviates capacity limits in solving multiple tasks
Main paper - 4 pages, 2 figures; Appendix - 2 pages, 2 figures; Published at the 2019 Conference on Cognitive Computational Neuroscience
null
10.32470/CCN.2019.1229-0
null
q-bio.NC cs.NE
http://creativecommons.org/licenses/by/4.0/
In daily life situations, we have to perform multiple tasks given a visual stimulus, which requires task-relevant information to be transmitted through our visual system. When it is not possible to transmit all the possibly relevant information to higher layers, due to a bottleneck, task-based modulation of early visual processing might be necessary. In this work, we report how the effectiveness of modulating the early processing stage of an artificial neural network depends on the information bottleneck faced by the network. The bottleneck is quantified by the number of tasks the network has to perform and the neural capacity of the later stage of the network. The effectiveness is gauged by the performance on multiple object detection tasks, where the network is trained with a recent multi-task optimization scheme. By associating neural modulations with task-based switching of the state of the network and characterizing when such switching is helpful in early processing, our results provide a functional perspective towards understanding why task-based modulation of early neural processes might be observed in the primate visual cortex
[ { "created": "Mon, 29 Jul 2019 09:56:40 GMT", "version": "v1" }, { "created": "Tue, 30 Jul 2019 08:10:26 GMT", "version": "v2" }, { "created": "Mon, 23 Sep 2019 17:42:12 GMT", "version": "v3" } ]
2019-09-24
[ [ "Thorat", "Sushrut", "" ], [ "Aldegheri", "Giacomo", "" ], [ "van Gerven", "Marcel A. J.", "" ], [ "Peelen", "Marius V.", "" ] ]
In daily life situations, we have to perform multiple tasks given a visual stimulus, which requires task-relevant information to be transmitted through our visual system. When it is not possible to transmit all the possibly relevant information to higher layers, due to a bottleneck, task-based modulation of early visual processing might be necessary. In this work, we report how the effectiveness of modulating the early processing stage of an artificial neural network depends on the information bottleneck faced by the network. The bottleneck is quantified by the number of tasks the network has to perform and the neural capacity of the later stage of the network. The effectiveness is gauged by the performance on multiple object detection tasks, where the network is trained with a recent multi-task optimization scheme. By associating neural modulations with task-based switching of the state of the network and characterizing when such switching is helpful in early processing, our results provide a functional perspective towards understanding why task-based modulation of early neural processes might be observed in the primate visual cortex
2111.14501
Yuki Koyanagi
J{\o}rgen Ellegaard Andersen, Hiroyuki Fuji and Yuki Koyanagi
Topology of protein metastructure and $\beta$-sheet topology
21 pages, 20 figures
null
null
null
q-bio.BM
http://creativecommons.org/licenses/by/4.0/
We introduce a new, simplified model of proteins, which we call protein metastructure. The metastructure of a protein carries information about its secondary structure and $\beta$-strand conformations. Furthermore, protein metastructure allows us to associate an object called a fatgraph to a protein, and a fatgraph in turn gives rise to a topological surface. It becomes thus possible to study the topological invariants associated to a protein. We discuss the correspondence between protein metastructures and fatgraphs, and how one can compute topological invariants, such as genus and the number of boundary components, from fatgraphs. We then describe an algorithm for generating likely candidate metastructures using the information obtained from topology of protein fatgraphs. This algorithm is further developed to predict $\beta$-sheet topology of proteins, with a possibility to combine it with an existing algorithm. We demonstrate the algorithm on the data from PDB, and improve the performance of and existing algorithm by combining with it.
[ { "created": "Mon, 29 Nov 2021 12:46:37 GMT", "version": "v1" } ]
2021-11-30
[ [ "Andersen", "Jørgen Ellegaard", "" ], [ "Fuji", "Hiroyuki", "" ], [ "Koyanagi", "Yuki", "" ] ]
We introduce a new, simplified model of proteins, which we call protein metastructure. The metastructure of a protein carries information about its secondary structure and $\beta$-strand conformations. Furthermore, protein metastructure allows us to associate an object called a fatgraph to a protein, and a fatgraph in turn gives rise to a topological surface. It becomes thus possible to study the topological invariants associated to a protein. We discuss the correspondence between protein metastructures and fatgraphs, and how one can compute topological invariants, such as genus and the number of boundary components, from fatgraphs. We then describe an algorithm for generating likely candidate metastructures using the information obtained from topology of protein fatgraphs. This algorithm is further developed to predict $\beta$-sheet topology of proteins, with a possibility to combine it with an existing algorithm. We demonstrate the algorithm on the data from PDB, and improve the performance of and existing algorithm by combining with it.
0811.1281
Eytan Domany
Mark Koudritsky and Eytan Domany
Positional distribution of human transcription factor binding sites
27 pages, 8 figures (already embedded in file) To appear in Nucleic Acids Research
null
10.1093/nar/gkn752
null
q-bio.MN q-bio.GN
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We developed a method for estimating the positional distribution of transcription fac-tor (TF) binding sites using ChIP-chip data, and applied it to recently published experiments on binding sites of nine TFs; OCT4, SOX2, NANOG, HNF1A, HNF4A, HNF6, FOXA2, USF1 and CREB1. The data were obtained from a genome-wide cov-erage of promoter regions from 8kb upstream of the Transcription Start Site (TSS) to 2kb downstream. The number of target genes of each TF ranges from few hundred to several thousand. We found that for each of the nine TFs the estimated binding site distribution is closely approximated by a mixture of two components: a narrow peak, localized within 300 base pairs upstream of the TSS, and a distribution of almost uni-form density within the tested region. Using Gene Ontology and Enrichment analysis, we were able to associate (for each of the TFs studied) the target genes of both types of binding with known biological processes. Most GO terms were enriched either among the proximal targets or among those with a uniform distribution of binding sites. For example, the three stemness-related TFs have several hundred target genes that belong to "development" and "morphogenesis" whose binding sites belong to the uniform dis-tribution.
[ { "created": "Sat, 8 Nov 2008 17:30:41 GMT", "version": "v1" } ]
2008-11-11
[ [ "Koudritsky", "Mark", "" ], [ "Domany", "Eytan", "" ] ]
We developed a method for estimating the positional distribution of transcription fac-tor (TF) binding sites using ChIP-chip data, and applied it to recently published experiments on binding sites of nine TFs; OCT4, SOX2, NANOG, HNF1A, HNF4A, HNF6, FOXA2, USF1 and CREB1. The data were obtained from a genome-wide cov-erage of promoter regions from 8kb upstream of the Transcription Start Site (TSS) to 2kb downstream. The number of target genes of each TF ranges from few hundred to several thousand. We found that for each of the nine TFs the estimated binding site distribution is closely approximated by a mixture of two components: a narrow peak, localized within 300 base pairs upstream of the TSS, and a distribution of almost uni-form density within the tested region. Using Gene Ontology and Enrichment analysis, we were able to associate (for each of the TFs studied) the target genes of both types of binding with known biological processes. Most GO terms were enriched either among the proximal targets or among those with a uniform distribution of binding sites. For example, the three stemness-related TFs have several hundred target genes that belong to "development" and "morphogenesis" whose binding sites belong to the uniform dis-tribution.
1912.00518
Krzysztof Argasinski
Krzysztof Argasinski and Ryszard Rudnicki
Beyond classical Hamilton's Rule. State distribution asymmetry and the dynamics of altruism
null
null
null
null
q-bio.PE nlin.AO
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
This paper analyzes relationships between demographic and state-based evolutionary game framework and inclusive fitness and Hamilton's rule. It is shown that the classical Hamilton's rule (counterfactual method) combined with demographic payoff functions, leads to easily testable models. It works well in the case when the roles of donor and receiver are randomly drawn during each interaction event. This is illustrated by the alarm call example. However, we can imagine situations in which role-switching results from some external mechanism. For example, fluxes of individuals between the border and the interior of the habitat, when only border individuals may spot the threat and warn their neighbors. To cover these cases, a new model is extended to the case with explicit dynamics of the role distributions among carriers of different strategies, driven by some general mechanisms. It is thereby shown that even in the case when fluxes between roles are driven by neutral mechanisms acting in the same way on all strategies, differences in mortality in the focal interaction lead to different distributions of roles for different strategies. This leads to a more complex rule for cooperation than the classical Hamilton's rule. In addition to the classical cost and benefit, the new rule contains a third component weighted by the difference in proportions of donors among carriers of both strategies. Depending on the sign, this component can be termed the survival surplus, or the sacrifice cost, when the receiver's survival exceeds that of the donor. For the "surplus" case, cooperators can win even in the case when the assortment mechanism is inefficient (i.e probability of receiving help for noncooperators is slightly greater than for cooperators), which is impossible in the classical Hamilton's rule.
[ { "created": "Sun, 1 Dec 2019 23:18:21 GMT", "version": "v1" }, { "created": "Wed, 26 Jun 2024 16:55:20 GMT", "version": "v2" } ]
2024-06-27
[ [ "Argasinski", "Krzysztof", "" ], [ "Rudnicki", "Ryszard", "" ] ]
This paper analyzes relationships between demographic and state-based evolutionary game framework and inclusive fitness and Hamilton's rule. It is shown that the classical Hamilton's rule (counterfactual method) combined with demographic payoff functions, leads to easily testable models. It works well in the case when the roles of donor and receiver are randomly drawn during each interaction event. This is illustrated by the alarm call example. However, we can imagine situations in which role-switching results from some external mechanism. For example, fluxes of individuals between the border and the interior of the habitat, when only border individuals may spot the threat and warn their neighbors. To cover these cases, a new model is extended to the case with explicit dynamics of the role distributions among carriers of different strategies, driven by some general mechanisms. It is thereby shown that even in the case when fluxes between roles are driven by neutral mechanisms acting in the same way on all strategies, differences in mortality in the focal interaction lead to different distributions of roles for different strategies. This leads to a more complex rule for cooperation than the classical Hamilton's rule. In addition to the classical cost and benefit, the new rule contains a third component weighted by the difference in proportions of donors among carriers of both strategies. Depending on the sign, this component can be termed the survival surplus, or the sacrifice cost, when the receiver's survival exceeds that of the donor. For the "surplus" case, cooperators can win even in the case when the assortment mechanism is inefficient (i.e probability of receiving help for noncooperators is slightly greater than for cooperators), which is impossible in the classical Hamilton's rule.
1105.4386
Kazuhiro Takemoto
Kazuhiro Takemoto, Masanori Arita
Nested structure acquired through simple evolutionary process
12 pages, 4 figures
J. Theor. Biol. 264, 782 (2010)
10.1016/j.jtbi.2010.03.029
null
q-bio.PE physics.data-an
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Nested structure, which is non-random, controls cooperation dynamics and biodiversity in plant-animal mutualistic networks. This structural pattern has been explained in a static (non-growth) network models. However, evolutionary processes might also influence the formation of such a structural pattern. We thereby propose an evolving network model for plant-animal interactions and show that non-random patterns such as nested structure and heterogeneous connectivity are both qualitatively and quantitatively predicted through simple evolutionary processes. This finding implies that network models can be simplified by considering evolutionary processes, and also that another explanation exists for the emergence of non-random patterns and might provide more comprehensible insights into the formation of plant-animal mutualistic networks from the evolutionary perspective.
[ { "created": "Mon, 23 May 2011 02:03:56 GMT", "version": "v1" } ]
2015-03-19
[ [ "Takemoto", "Kazuhiro", "" ], [ "Arita", "Masanori", "" ] ]
Nested structure, which is non-random, controls cooperation dynamics and biodiversity in plant-animal mutualistic networks. This structural pattern has been explained in a static (non-growth) network models. However, evolutionary processes might also influence the formation of such a structural pattern. We thereby propose an evolving network model for plant-animal interactions and show that non-random patterns such as nested structure and heterogeneous connectivity are both qualitatively and quantitatively predicted through simple evolutionary processes. This finding implies that network models can be simplified by considering evolutionary processes, and also that another explanation exists for the emergence of non-random patterns and might provide more comprehensible insights into the formation of plant-animal mutualistic networks from the evolutionary perspective.
0806.4154
Le Zhang
L. Leon Chen, Le Zhang, Jeongah Yoon, and Thomas S. Deisboeck
Cancer Cell Motility: Optimizing Spatial Search Strategies
31 pages, 8 figures
null
null
null
q-bio.CB q-bio.MN q-bio.QM q-bio.TO
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Aberrantly regulated cell motility is a hallmark of cancer cells. A hybrid agent-based model has been developed to investigate the synergistic and antagonistic cell motility-impacting effects of three microenvironment variables simultaneously: chemoattraction, haptotactic permission, and biomechanical constraint or resistance. Reflecting distinct cell-specific intracellular machinery, the cancer cells are modelled as processing a variety of spatial search strategies that respond to these three influencing factors with differential weights attached to each. While responding exclusively to chemoattraction optimizes cell displacement effectiveness, incorporating permission and resistance components becomes increasingly important with greater distance to the chemoattractant source and/or after reducing the ligand's effective diffusion coefficient. Extending this to a heterogeneous population of cells shows that displacement effectiveness increases with clonal diversity as characterized by the Shannon index. However, the resulting data can be fit best to an exponential function, suggesting that there is a level of population heterogeneity beyond which its added value to the cancer system becomes minimal as directionality ceases to increase. Possible experimental extensions and potential clinical implications are discussed.
[ { "created": "Wed, 25 Jun 2008 17:23:22 GMT", "version": "v1" } ]
2008-06-26
[ [ "Chen", "L. Leon", "" ], [ "Zhang", "Le", "" ], [ "Yoon", "Jeongah", "" ], [ "Deisboeck", "Thomas S.", "" ] ]
Aberrantly regulated cell motility is a hallmark of cancer cells. A hybrid agent-based model has been developed to investigate the synergistic and antagonistic cell motility-impacting effects of three microenvironment variables simultaneously: chemoattraction, haptotactic permission, and biomechanical constraint or resistance. Reflecting distinct cell-specific intracellular machinery, the cancer cells are modelled as processing a variety of spatial search strategies that respond to these three influencing factors with differential weights attached to each. While responding exclusively to chemoattraction optimizes cell displacement effectiveness, incorporating permission and resistance components becomes increasingly important with greater distance to the chemoattractant source and/or after reducing the ligand's effective diffusion coefficient. Extending this to a heterogeneous population of cells shows that displacement effectiveness increases with clonal diversity as characterized by the Shannon index. However, the resulting data can be fit best to an exponential function, suggesting that there is a level of population heterogeneity beyond which its added value to the cancer system becomes minimal as directionality ceases to increase. Possible experimental extensions and potential clinical implications are discussed.
2202.03096
Eva Llabr\'es
Eva Llabr\'es, Elvira Mayol, N\'uria Marb\'a, Tom\'as Sintes
A mathematical model for inter-specific seagrass interactions: reproducing field observations for C. nodosa and C. prolifera
version accepted in OIKOS
null
10.1111/oik.09296
null
q-bio.PE nlin.AO
http://creativecommons.org/publicdomain/zero/1.0/
Seagrasses are vital organisms in coastal waters, and the drastic demise of their population in the last decades has worrying implications for marine ecosystems. Spatial models for seagrass meadows provide a mathematical framework to study their dynamical processes and emergent collective behavior. These models are crucial to predict the response of seagrasses to different global warming scenarios, analyze the resilience of existing seagrass distributions, and optimize restoration strategies. In this article, we propose a model that includes interactions among different species based on the clonal growth of seagrasses. We present a theoretical analysis of the model considering the specific case of the seagrass-seaweed interaction between {\it Cymodocea nodosa} and {\it Caulerpa prolifera}. Our simulations successfully reproduce field observations of shoot densities in mixed meadows in the Ebro River Delta in the Mediterranean Sea. Besides, the proposed model allows us to investigate the possible underlying mechanisms that mediate the interaction among the two macrophytes.
[ { "created": "Mon, 7 Feb 2022 12:14:29 GMT", "version": "v1" }, { "created": "Sat, 13 May 2023 16:29:59 GMT", "version": "v2" } ]
2023-05-16
[ [ "Llabrés", "Eva", "" ], [ "Mayol", "Elvira", "" ], [ "Marbá", "Núria", "" ], [ "Sintes", "Tomás", "" ] ]
Seagrasses are vital organisms in coastal waters, and the drastic demise of their population in the last decades has worrying implications for marine ecosystems. Spatial models for seagrass meadows provide a mathematical framework to study their dynamical processes and emergent collective behavior. These models are crucial to predict the response of seagrasses to different global warming scenarios, analyze the resilience of existing seagrass distributions, and optimize restoration strategies. In this article, we propose a model that includes interactions among different species based on the clonal growth of seagrasses. We present a theoretical analysis of the model considering the specific case of the seagrass-seaweed interaction between {\it Cymodocea nodosa} and {\it Caulerpa prolifera}. Our simulations successfully reproduce field observations of shoot densities in mixed meadows in the Ebro River Delta in the Mediterranean Sea. Besides, the proposed model allows us to investigate the possible underlying mechanisms that mediate the interaction among the two macrophytes.
0909.0278
Zhanghan Wu
Zhanghan Wu, Hong-Wei Wang, Weihua Mu, Zhongcan Ouyang, Eva Nogales, Jianhua Xing
Simulations of tubulin sheet polymers as possible structural intermediates in microtubule assembly
43 pages, 13 figures. Submitted; PLoS ONE 2009
PLoS ONE, 2009, 4(10): e7291.
10.1371/journal.pone.0007291
null
q-bio.BM
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The microtubule assembly process has been extensively studied, but the underlying molecular mechanism remains poorly understood. The structure of an artificially generated sheet polymer that alternates two types of lateral contacts and that directly converts into microtubules, has been proposed to correspond to the intermediate sheet structure observed during microtubule assembly. We have studied the self-assembly process of GMPCPP tubulins into sheet and microtubule structures using thermodynamic analysis and stochastic simulations. With the novel assumptions that tubulins can laterally interact in two different forms, and allosterically affect neighboring lateral interactions, we can explain existing experimental observations. At low temperature, the allosteric effect results in the observed sheet structure with alternating lateral interactions as the thermodynamically most stable form. At normal microtubule assembly temperature, our work indicates that a class of sheet structures resembling those observed at low temperature is transiently trapped as an intermediate during the assembly process. This work may shed light on the tubulin molecular interactions, and the role of sheet formation during microtubule assembly.
[ { "created": "Tue, 1 Sep 2009 20:40:08 GMT", "version": "v1" } ]
2009-11-10
[ [ "Wu", "Zhanghan", "" ], [ "Wang", "Hong-Wei", "" ], [ "Mu", "Weihua", "" ], [ "Ouyang", "Zhongcan", "" ], [ "Nogales", "Eva", "" ], [ "Xing", "Jianhua", "" ] ]
The microtubule assembly process has been extensively studied, but the underlying molecular mechanism remains poorly understood. The structure of an artificially generated sheet polymer that alternates two types of lateral contacts and that directly converts into microtubules, has been proposed to correspond to the intermediate sheet structure observed during microtubule assembly. We have studied the self-assembly process of GMPCPP tubulins into sheet and microtubule structures using thermodynamic analysis and stochastic simulations. With the novel assumptions that tubulins can laterally interact in two different forms, and allosterically affect neighboring lateral interactions, we can explain existing experimental observations. At low temperature, the allosteric effect results in the observed sheet structure with alternating lateral interactions as the thermodynamically most stable form. At normal microtubule assembly temperature, our work indicates that a class of sheet structures resembling those observed at low temperature is transiently trapped as an intermediate during the assembly process. This work may shed light on the tubulin molecular interactions, and the role of sheet formation during microtubule assembly.
1106.2250
Rhonda Dzakpasu
Mark Niedringhaus, Xin Chen, Katherine Conant, Rhonda Dzakpasu
Synaptic potentiation facilitates memory-like attractor dynamics in cultured in vitro hippocampal networks
null
Niedringhaus M, Chen X, Conant K, Dzakpasu R (2013) Synaptic Potentiation Facilitates Memory-like Attractor Dynamics in Cultured In Vitro Hippocampal Networks. PLoS ONE 8(3): e57144
null
null
q-bio.NC cond-mat.dis-nn
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Collective rhythmic dynamics from neurons is vital for cognitive functions such as memory formation but how neurons self-organize to produce such activity is not well understood. Attractor-based models have been successfully implemented as a theoretical framework for memory storage in networks of neurons. Activity-dependent modification of synaptic transmission is thought to be the physiological basis of learning and memory. The goal of this study is to demonstrate that using a pharmacological perturbation on in vitro networks of hippocampal neurons that has been shown to increase synaptic strength follows the dynamical postulates theorized by attractor models. We use a grid of extracellular electrodes to study changes in network activity after this perturbation and show that there is a persistent increase in overall spiking and bursting activity after treatment. This increase in activity appears to recruit more "errant" spikes into bursts. Lastly, phase plots indicate a conserved activity pattern suggesting that the network is operating in a stable dynamical state.
[ { "created": "Sat, 11 Jun 2011 15:49:44 GMT", "version": "v1" }, { "created": "Tue, 10 Jan 2012 16:36:22 GMT", "version": "v2" } ]
2013-03-22
[ [ "Niedringhaus", "Mark", "" ], [ "Chen", "Xin", "" ], [ "Conant", "Katherine", "" ], [ "Dzakpasu", "Rhonda", "" ] ]
Collective rhythmic dynamics from neurons is vital for cognitive functions such as memory formation but how neurons self-organize to produce such activity is not well understood. Attractor-based models have been successfully implemented as a theoretical framework for memory storage in networks of neurons. Activity-dependent modification of synaptic transmission is thought to be the physiological basis of learning and memory. The goal of this study is to demonstrate that using a pharmacological perturbation on in vitro networks of hippocampal neurons that has been shown to increase synaptic strength follows the dynamical postulates theorized by attractor models. We use a grid of extracellular electrodes to study changes in network activity after this perturbation and show that there is a persistent increase in overall spiking and bursting activity after treatment. This increase in activity appears to recruit more "errant" spikes into bursts. Lastly, phase plots indicate a conserved activity pattern suggesting that the network is operating in a stable dynamical state.
2206.04119
Brian Trippe
Brian L. Trippe, Jason Yim, Doug Tischer, David Baker, Tamara Broderick, Regina Barzilay, Tommi Jaakkola
Diffusion probabilistic modeling of protein backbones in 3D for the motif-scaffolding problem
Appearing in ICLR 2023. Code available: github.com/blt2114/ProtDiff_SMCDiff
null
null
null
q-bio.BM cs.LG stat.ML
http://creativecommons.org/licenses/by/4.0/
Construction of a scaffold structure that supports a desired motif, conferring protein function, shows promise for the design of vaccines and enzymes. But a general solution to this motif-scaffolding problem remains open. Current machine-learning techniques for scaffold design are either limited to unrealistically small scaffolds (up to length 20) or struggle to produce multiple diverse scaffolds. We propose to learn a distribution over diverse and longer protein backbone structures via an E(3)-equivariant graph neural network. We develop SMCDiff to efficiently sample scaffolds from this distribution conditioned on a given motif; our algorithm is the first to theoretically guarantee conditional samples from a diffusion model in the large-compute limit. We evaluate our designed backbones by how well they align with AlphaFold2-predicted structures. We show that our method can (1) sample scaffolds up to 80 residues and (2) achieve structurally diverse scaffolds for a fixed motif.
[ { "created": "Wed, 8 Jun 2022 18:35:08 GMT", "version": "v1" }, { "created": "Mon, 20 Mar 2023 00:22:03 GMT", "version": "v2" } ]
2023-03-21
[ [ "Trippe", "Brian L.", "" ], [ "Yim", "Jason", "" ], [ "Tischer", "Doug", "" ], [ "Baker", "David", "" ], [ "Broderick", "Tamara", "" ], [ "Barzilay", "Regina", "" ], [ "Jaakkola", "Tommi", "" ] ]
Construction of a scaffold structure that supports a desired motif, conferring protein function, shows promise for the design of vaccines and enzymes. But a general solution to this motif-scaffolding problem remains open. Current machine-learning techniques for scaffold design are either limited to unrealistically small scaffolds (up to length 20) or struggle to produce multiple diverse scaffolds. We propose to learn a distribution over diverse and longer protein backbone structures via an E(3)-equivariant graph neural network. We develop SMCDiff to efficiently sample scaffolds from this distribution conditioned on a given motif; our algorithm is the first to theoretically guarantee conditional samples from a diffusion model in the large-compute limit. We evaluate our designed backbones by how well they align with AlphaFold2-predicted structures. We show that our method can (1) sample scaffolds up to 80 residues and (2) achieve structurally diverse scaffolds for a fixed motif.
2007.14731
Francesc Rossell\'o
Tom\'as M. Coronado, Arnau Mir, Francesc Rossell\'o
Squaring within the Colless index yields a better balance index
31 pages
null
null
null
q-bio.PE cs.DM math.CO
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
The Colless index for bifurcating phylogenetic trees, introduced by Colless (1982), is defined as the sum, over all internal nodes $v$ of the tree, of the absolute value of the difference of the sizes of the clades defined by the children of $v$. It is one of the most popular phylogenetic balance indices, because, in addition to measuring the balance of a tree in a very simple and intuitive way, it turns out to be one of the most powerful and discriminating phylogenetic shape indices. But it has some drawbacks. On the one hand, although its minimum value is reached at the so-called maximally balanced trees, it is almost always reached also at trees that are not maximally balanced. On the other hand, its definition as a sum of absolute values of differences makes it difficult to study analytically its distribution under probabilistic models of bifurcating phylogenetic trees. In this paper we show that if we replace in its definition the absolute values of the differences of clade sizes by the squares of these differences, all these drawbacks are overcome and the resulting index is still more powerful and discriminating than the original Colless index.
[ { "created": "Wed, 29 Jul 2020 10:40:51 GMT", "version": "v1" } ]
2020-07-30
[ [ "Coronado", "Tomás M.", "" ], [ "Mir", "Arnau", "" ], [ "Rosselló", "Francesc", "" ] ]
The Colless index for bifurcating phylogenetic trees, introduced by Colless (1982), is defined as the sum, over all internal nodes $v$ of the tree, of the absolute value of the difference of the sizes of the clades defined by the children of $v$. It is one of the most popular phylogenetic balance indices, because, in addition to measuring the balance of a tree in a very simple and intuitive way, it turns out to be one of the most powerful and discriminating phylogenetic shape indices. But it has some drawbacks. On the one hand, although its minimum value is reached at the so-called maximally balanced trees, it is almost always reached also at trees that are not maximally balanced. On the other hand, its definition as a sum of absolute values of differences makes it difficult to study analytically its distribution under probabilistic models of bifurcating phylogenetic trees. In this paper we show that if we replace in its definition the absolute values of the differences of clade sizes by the squares of these differences, all these drawbacks are overcome and the resulting index is still more powerful and discriminating than the original Colless index.
0712.3786
Michael Hagan
Michael F. Hagan
Controlling Viral Capsid Assembly with Templating
submitted to Phys. Rev. E
null
10.1103/PhysRevE.77.051904
null
q-bio.BM
null
We develop coarse-grained models that describe the dynamic encapsidation of functionalized nanoparticles by viral capsid proteins. We find that some forms of cooperative interactions between protein subunits and nanoparticles can dramatically enhance rates and robustness of assembly, as compared to the spontaneous assembly of subunits into empty capsids. For large core-subunit interactions, subunits adsorb onto core surfaces en masse in a disordered manner, and then undergo a cooperative rearrangement into an ordered capsid structure. These assembly pathways are unlike any identified for empty capsid formation. Our models can be directly applied to recent experiments in which viral capsid proteins assemble around the functionalized inorganic nanoparticles [Sun et al., Proc. Natl. Acad. Sci (2007) 104, 1354]. In addition, we discuss broader implications for understanding the dynamic encapsidation of single-stranded genomic molecules during viral replication and for developing multicomponent nanostructured materials.
[ { "created": "Fri, 21 Dec 2007 19:56:41 GMT", "version": "v1" } ]
2009-11-13
[ [ "Hagan", "Michael F.", "" ] ]
We develop coarse-grained models that describe the dynamic encapsidation of functionalized nanoparticles by viral capsid proteins. We find that some forms of cooperative interactions between protein subunits and nanoparticles can dramatically enhance rates and robustness of assembly, as compared to the spontaneous assembly of subunits into empty capsids. For large core-subunit interactions, subunits adsorb onto core surfaces en masse in a disordered manner, and then undergo a cooperative rearrangement into an ordered capsid structure. These assembly pathways are unlike any identified for empty capsid formation. Our models can be directly applied to recent experiments in which viral capsid proteins assemble around the functionalized inorganic nanoparticles [Sun et al., Proc. Natl. Acad. Sci (2007) 104, 1354]. In addition, we discuss broader implications for understanding the dynamic encapsidation of single-stranded genomic molecules during viral replication and for developing multicomponent nanostructured materials.
0807.1954
Ryota Kobayashi
Ryota Kobayashi
Influence of firing mechanisms on gain modulation
7 pages, 4 figures, conference proceedings
null
10.1088/1742-5468/2009/01/P01017
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We studied the impact of a dynamical threshold on the f-I curve-the relationship between the input and the firing rate of a neuron-in the presence of background synaptic inputs. First, we found that, while the leaky integrate-and-fire model cannot reproduce the f-I curve of a cortical neuron, the leaky integrate-and-fire model with dynamical threshold can reproduce it very well. Second, we found that the dynamical threshold modulates the onset and the asymptotic behavior of the f-I curve. These results suggest that a cortical neuron has an adaptation mechanism and that the dynamical threshold has some significance for the computational properties of a neuron.
[ { "created": "Sat, 12 Jul 2008 04:27:35 GMT", "version": "v1" }, { "created": "Mon, 29 Sep 2008 12:22:31 GMT", "version": "v2" }, { "created": "Sun, 12 Oct 2008 04:59:52 GMT", "version": "v3" } ]
2009-11-13
[ [ "Kobayashi", "Ryota", "" ] ]
We studied the impact of a dynamical threshold on the f-I curve-the relationship between the input and the firing rate of a neuron-in the presence of background synaptic inputs. First, we found that, while the leaky integrate-and-fire model cannot reproduce the f-I curve of a cortical neuron, the leaky integrate-and-fire model with dynamical threshold can reproduce it very well. Second, we found that the dynamical threshold modulates the onset and the asymptotic behavior of the f-I curve. These results suggest that a cortical neuron has an adaptation mechanism and that the dynamical threshold has some significance for the computational properties of a neuron.
1804.01961
Lucia Ballerini
Enrico Pellegrini, Lucia Ballerini, Maria del C. Valdes Hernandez, Francesca M. Chappell, Victor Gonz\'alez-Castro, Devasuda Anblagan, Samuel Danso, Susana Mu\~noz Maniega, Dominic Job, Cyril Pernet, Grant Mair, Tom MacGillivray, Emanuele Trucco, Joanna Wardlaw
Machine learning of neuroimaging to diagnose cognitive impairment and dementia: a systematic review and comparative analysis
null
null
null
null
q-bio.NC cs.CV
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
INTRODUCTION: Advanced machine learning methods might help to identify dementia risk from neuroimaging, but their accuracy to date is unclear. METHODS: We systematically reviewed the literature, 2006 to late 2016, for machine learning studies differentiating healthy ageing through to dementia of various types, assessing study quality, and comparing accuracy at different disease boundaries. RESULTS: Of 111 relevant studies, most assessed Alzheimer's disease (AD) vs healthy controls, used ADNI data, support vector machines and only T1-weighted sequences. Accuracy was highest for differentiating AD from healthy controls, and poor for differentiating healthy controls vs MCI vs AD, or MCI converters vs non-converters. Accuracy increased using combined data types, but not by data source, sample size or machine learning method. DISCUSSION: Machine learning does not differentiate clinically-relevant disease categories yet. More diverse datasets, combinations of different types of data, and close clinical integration of machine learning would help to advance the field.
[ { "created": "Thu, 5 Apr 2018 17:17:39 GMT", "version": "v1" }, { "created": "Wed, 11 Apr 2018 22:01:51 GMT", "version": "v2" } ]
2018-04-13
[ [ "Pellegrini", "Enrico", "" ], [ "Ballerini", "Lucia", "" ], [ "Hernandez", "Maria del C. Valdes", "" ], [ "Chappell", "Francesca M.", "" ], [ "González-Castro", "Victor", "" ], [ "Anblagan", "Devasuda", "" ], [ "Danso", "Samuel", "" ], [ "Maniega", "Susana Muñoz", "" ], [ "Job", "Dominic", "" ], [ "Pernet", "Cyril", "" ], [ "Mair", "Grant", "" ], [ "MacGillivray", "Tom", "" ], [ "Trucco", "Emanuele", "" ], [ "Wardlaw", "Joanna", "" ] ]
INTRODUCTION: Advanced machine learning methods might help to identify dementia risk from neuroimaging, but their accuracy to date is unclear. METHODS: We systematically reviewed the literature, 2006 to late 2016, for machine learning studies differentiating healthy ageing through to dementia of various types, assessing study quality, and comparing accuracy at different disease boundaries. RESULTS: Of 111 relevant studies, most assessed Alzheimer's disease (AD) vs healthy controls, used ADNI data, support vector machines and only T1-weighted sequences. Accuracy was highest for differentiating AD from healthy controls, and poor for differentiating healthy controls vs MCI vs AD, or MCI converters vs non-converters. Accuracy increased using combined data types, but not by data source, sample size or machine learning method. DISCUSSION: Machine learning does not differentiate clinically-relevant disease categories yet. More diverse datasets, combinations of different types of data, and close clinical integration of machine learning would help to advance the field.
q-bio/0401021
Arsen Grigoryan V.
V.F. Morozov, Shura Hayryan, E.Sh. Mamasakhlisov, A.V. Grigoryan, A.V. Badasyan, Chin-Kun Hu
Helix-coil Transition in Closed Circular DNA
16 pages, 4figures
null
10.1016/j.physa.2004.09.037
null
q-bio.BM
null
A simplified model for the closed circular DNA (ccDNA) is proposed to describe some specific features of the helix-coil transition in such molecule. The Hamiltonian of ccDNA is related to the one introduced earlier for the linear DNA. The basic assumption is that the reduced energy of the hydrogen bond is not constant through the transition process but depends effectively on the fraction of already broken bonds. A transformation formula is obtained which relates the temperature of ccDNA at a given degree of helicity during the transition to the temperature of the corresponding linear chain at the same degree of helicity. The formula provides a simple method to calculate the melting curve for the ccDNA from the experimental melting curve of the linear DNA with the same nucleotide sequence.
[ { "created": "Thu, 15 Jan 2004 13:28:03 GMT", "version": "v1" } ]
2009-11-10
[ [ "Morozov", "V. F.", "" ], [ "Hayryan", "Shura", "" ], [ "Mamasakhlisov", "E. Sh.", "" ], [ "Grigoryan", "A. V.", "" ], [ "Badasyan", "A. V.", "" ], [ "Hu", "Chin-Kun", "" ] ]
A simplified model for the closed circular DNA (ccDNA) is proposed to describe some specific features of the helix-coil transition in such molecule. The Hamiltonian of ccDNA is related to the one introduced earlier for the linear DNA. The basic assumption is that the reduced energy of the hydrogen bond is not constant through the transition process but depends effectively on the fraction of already broken bonds. A transformation formula is obtained which relates the temperature of ccDNA at a given degree of helicity during the transition to the temperature of the corresponding linear chain at the same degree of helicity. The formula provides a simple method to calculate the melting curve for the ccDNA from the experimental melting curve of the linear DNA with the same nucleotide sequence.
1609.03730
Raunaq Pradhan Mr
Raunaq Pradhan, Yuanjin Zheng
A hierarchical neural stimulation model for pain relief by variation of coil design parameters
null
null
null
null
q-bio.NC
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Neural stimulation represents a powerful technique for neural disorder treatment. This paper deals with optimization of coil design parameters to be used during stimulation for modulation of neuronal firing to achieve pain relief. Pain mechanism is briefly introduced and a hierarchical stimulation model from coil stimulation to neuronal firing is proposed. Electromagnetic field distribution for circular, figure of 8 and Magnetic resonance coupling figure of 8 coils are analyzed with respect to the variation of stimulation parameters such as distance between coils, stimulation frequency, number of turns and radius of coils. MRC figure of 8 coils were responsible for inducing the maximum Electric field for same amount of driving current in coils. Variation of membrane potential, ion channel conductance and neuronal firing frequency in a pyramidal neuronal model due to magnetic and acoustic stimulation are studied. The frequency of neuronal firing for cortical neurons is higher during pain state, compared to no pain state. Lowest neuronal firing frequency 18 Hz was found for MRC figure of 8 coils, compared to 30 Hz for circular coils. Therefore, MRC figure of 8 coils are most effective for modulation of neuronal firing, thereby achieving pain relief in comparison to other coils considered in this study
[ { "created": "Tue, 13 Sep 2016 08:53:08 GMT", "version": "v1" } ]
2016-09-14
[ [ "Pradhan", "Raunaq", "" ], [ "Zheng", "Yuanjin", "" ] ]
Neural stimulation represents a powerful technique for neural disorder treatment. This paper deals with optimization of coil design parameters to be used during stimulation for modulation of neuronal firing to achieve pain relief. Pain mechanism is briefly introduced and a hierarchical stimulation model from coil stimulation to neuronal firing is proposed. Electromagnetic field distribution for circular, figure of 8 and Magnetic resonance coupling figure of 8 coils are analyzed with respect to the variation of stimulation parameters such as distance between coils, stimulation frequency, number of turns and radius of coils. MRC figure of 8 coils were responsible for inducing the maximum Electric field for same amount of driving current in coils. Variation of membrane potential, ion channel conductance and neuronal firing frequency in a pyramidal neuronal model due to magnetic and acoustic stimulation are studied. The frequency of neuronal firing for cortical neurons is higher during pain state, compared to no pain state. Lowest neuronal firing frequency 18 Hz was found for MRC figure of 8 coils, compared to 30 Hz for circular coils. Therefore, MRC figure of 8 coils are most effective for modulation of neuronal firing, thereby achieving pain relief in comparison to other coils considered in this study