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Gas chromatography–mass spectrometry (GC–MS) is an analytical method that combines the features of gas-chromatography and mass spectrometry to identify different substances within a test sample. Applications of GC–MS include drug detection, fire investigation, environmental analysis, explosives investigation, food and ... | Wikipedia/Gas_chromatography–mass_spectrometry |
In engineering, physics, and chemistry, the study of transport phenomena concerns the exchange of mass, energy, charge, momentum and angular momentum between observed and studied systems. While it draws from fields as diverse as continuum mechanics and thermodynamics, it places a heavy emphasis on the commonalities bet... | Wikipedia/Transport_phenomena_(engineering_&_physics) |
A linear response function describes the input-output relationship of a signal transducer, such as a radio turning electromagnetic waves into music or a neuron turning synaptic input into a response. Because of its many applications in information theory, physics and engineering there exist alternative names for specif... | Wikipedia/Linear_response_function |
Conglomerate () is a sedimentary rock made up of rounded gravel-sized pieces of rock surrounded by finer-grained sediments (such as sand, silt, or clay). The larger fragments within conglomerate are called clasts, while the finer sediment surrounding the clasts is called the matrix. The clasts and matrix are typically ... | Wikipedia/Conglomerate_(geology) |
The Journal of Fluid Mechanics is a peer-reviewed scientific journal in the field of fluid mechanics. It publishes original work on theoretical, computational, and experimental aspects of the subject.
The journal is published by Cambridge University Press and retains a strong association with the University of Cambridg... | Wikipedia/Journal_of_Fluid_Mechanics |
In surface chemistry, disjoining pressure (symbol Πd) according to an IUPAC definition arises from an attractive interaction between two surfaces. For two flat and parallel surfaces, the value of the disjoining pressure (i.e., the force per unit area) can be calculated as the derivative of the Gibbs energy of interacti... | Wikipedia/Disjoining_force |
In fluid mechanics (specifically lubrication theory), the Reynolds equation is a partial differential equation governing the pressure distribution of thin viscous fluid films. It was first derived by Osborne Reynolds in 1886. The classical Reynolds Equation can be used to describe the pressure distribution in nearly an... | Wikipedia/Reynolds_equation |
Stokes flow (named after George Gabriel Stokes), also named creeping flow or creeping motion, is a type of fluid flow where advective inertial forces are small compared with viscous forces. The Reynolds number is low, i.e.
R
e
≪
1
{\d... | Wikipedia/Oseen_tensor |
In chemistry and physics, cohesion (from Latin cohaesiō 'cohesion, unity'), also called cohesive attraction or cohesive force, is the action or property of like molecules sticking together, being mutually attractive. It is an intrinsic property of a substance that is caused by the shape and structure of its molecules,... | Wikipedia/Cohesive_force |
Biomechanics is the study of the structure, function and motion of the mechanical aspects of biological systems, at any level from whole organisms to organs, cells and cell organelles, using the methods of mechanics. Biomechanics is a branch of biophysics.
== Etymology ==
The word "biomechanics" (1899) and the relat... | Wikipedia/Biofluid_mechanics |
The Annual Review of Materials Research is a peer-reviewed journal that publishes review articles about materials science. It has been published by the nonprofit Annual Reviews since 1971, when it was first released under the title the Annual Review of Materials Science. Four people have served as editors, with the cur... | Wikipedia/Annual_Review_of_Materials_Research |
Viscosity is a measure of a fluid's rate-dependent resistance to a change in shape or to movement of its neighboring portions relative to one another. For liquids, it corresponds to the informal concept of thickness; for example, syrup has a higher viscosity than water. Viscosity is defined scientifically as a force mu... | Wikipedia/Viscous_forces |
In physics, potential energy is the energy of an object or system due to the body's position relative to other objects, or the configuration of its particles. The energy is equal to the work done against any restoring forces, such as gravity or those in a spring.
The term potential energy was introduced by the 19th-cen... | Wikipedia/Potential_Energy |
In physics, mechanics and other areas of science, shear rate is the rate at which a progressive shear strain is applied to some material, causing shearing to the material. Shear rate is a measure of how the velocity changes with distance.
== Simple shear ==
The shear rate for a fluid flowing between two parallel plat... | Wikipedia/Shear_rate |
Activation energy asymptotics (AEA), also known as large activation energy asymptotics, is an asymptotic analysis used in the combustion field utilizing the fact that the reaction rate is extremely sensitive to temperature changes due to the large activation energy of the chemical reaction.
== History ==
The techniqu... | Wikipedia/Activation_energy_asymptotics |
Computer simulation is the running of a mathematical model on a computer, the model being designed to represent the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. C... | Wikipedia/Numerical_model |
The Computational Infrastructure for Geodynamics (CIG) is a community-driven organization that advances Earth science by developing and disseminating software for geophysics and related fields. It is a National Science Foundation-sponsored collaborative effort to improve geodynamic modelling and develop, support, and d... | Wikipedia/Computational_Infrastructure_for_Geodynamics |
In continuum mechanics, a branch of mathematics, the Burnett equations are a set of higher-order continuum equations for non-equilibrium flows and the transition regimes where the Navier–Stokes equations do not perform well.
They were derived by the English mathematician D. Burnett.
== Series expansion ==
=== Serie... | Wikipedia/Burnett_equations |
The Navier–Stokes equations ( nav-YAY STOHKS) are partial differential equations which describe the motion of viscous fluid substances. They were named after French engineer and physicist Claude-Louis Navier and the Irish physicist and mathematician George Gabriel Stokes. They were developed over several decades of p... | Wikipedia/Navier–Stokes_equation |
A non-contact force is a force which acts on an object without coming physically in contact with it. The most familiar non-contact force is gravity, which confers weight. In contrast, a contact force is a force which acts on an object coming physically in contact with it.
All four known fundamental interactions are non... | Wikipedia/Non-contact_force |
Chemistry is the scientific study of the properties and behavior of matter. It is a physical science within the natural sciences that studies the chemical elements that make up matter and compounds made of atoms, molecules and ions: their composition, structure, properties, behavior and the changes they undergo during ... | Wikipedia/chemistry |
Chemical Science is a weekly peer-reviewed scientific journal covering all aspects of chemistry. It is the flagship journal of the Royal Society of Chemistry. It was established in July 2010 and is published by the Royal Society of Chemistry; before 2018, it was published monthly. It won the Best New Journal 2011 award... | Wikipedia/Chemical_Science_(journal) |
Quantum mechanics is the fundamental physical theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms.: 1.1 It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum... | Wikipedia/Quantum_mechanical_model |
Chemistry is the scientific study of the properties and behavior of matter. It is a physical science within the natural sciences that studies the chemical elements that make up matter and compounds made of atoms, molecules and ions: their composition, structure, properties, behavior and the changes they undergo during ... | Wikipedia/Chemical_science |
A network solid or covalent network solid (also called atomic crystalline solids or giant covalent structures) is a chemical compound (or element) in which the atoms are bonded by covalent bonds in a continuous network extending throughout the material. In a network solid there are no individual molecules, and the ent... | Wikipedia/Network_solids |
Botany, also called plant science, is the branch of natural science and biology studying plants, especially their anatomy, taxonomy, and ecology. A botanist or plant scientist is a scientist who specialises in this field. "Plant" and "botany" may be defined more narrowly to include only land plants and their study, whi... | Wikipedia/Plant_science |
Materials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries.
The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical... | Wikipedia/Materials_Chemistry |
Nitrate is a polyatomic ion with the chemical formula NO−3. Salts containing this ion are called nitrates. Nitrates are common components of fertilizers and explosives. Almost all inorganic nitrates are soluble in water. An example of an insoluble nitrate is bismuth oxynitrate.
== Chemical structure ==
The nitrate a... | Wikipedia/Nitrate |
DNA paternity testing uses DNA profiles to determine whether an individual is the biological parent of another individual. Paternity testing can be essential when the rights and duties of the father are in issue, and a child's paternity is in doubt. Tests can also determine the likelihood of someone being a biological ... | Wikipedia/DNA_paternity_testing |
Graphology is the analysis of handwriting in an attempt to determine the writer's personality traits. Its methods and conclusions are not supported by scientific evidence, and as such it is considered to be a pseudoscience.
Graphology has been controversial for more than a century. Although proponents point to positive... | Wikipedia/Graphology |
In information science, profiling refers to the process of construction and application of user profiles generated by computerized data analysis.
This is the use of algorithms or other mathematical techniques that allow the discovery of patterns or correlations in large quantities of data, aggregated in databases. When... | Wikipedia/Profiling_(information_science) |
Forensic entomology has three sub-fields: urban, stored product and medico-criminal entomologies. This article focuses on medico-criminal entomology and how DNA is analyzed with various blood-feeding insects.
Forensic entomology can be an important aspect for law enforcement. With the magnitude of information that can ... | Wikipedia/Use_of_DNA_in_forensic_entomology |
Network forensics is a sub-branch of digital forensics relating to the monitoring and analysis of computer network traffic for the purposes of information gathering, legal evidence, or intrusion detection. Unlike other areas of digital forensics, network investigations deal with volatile and dynamic information. Networ... | Wikipedia/Network_forensics |
A retrospective diagnosis (also retrodiagnosis or posthumous diagnosis) is the practice of identifying an illness after the death of the patient (sometimes a historical figure) using modern knowledge, methods and disease classifications. Alternatively, it can be the more general attempt to give a modern name to an anci... | Wikipedia/Retrospective_diagnosis |
Medicine, Science and the Law is a quarterly peer-reviewed medical journal covering forensic medicine and science. It was established in 1960 and was originally published by Sweet & Maxwell; it is now published by SAGE Publications. It has been the official journal of the British Academy of Forensic Sciences since the ... | Wikipedia/Medicine,_Science_and_the_Law |
A controlled substance is generally a drug or chemical whose manufacture, possession and use is regulated by a government, such as illicitly used drugs or prescription medications that are designated by law. Some treaties, notably the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and t... | Wikipedia/Controlled_substance |
Crime science is the study of crime in order to find ways to prevent it. It is distinguished from criminology in that it is focused on how crime is committed and how to reduce it, rather than on who committed it. It is multidisciplinary, notably recruiting scientific methodology rather than relying on social theory.
... | Wikipedia/Crime_science |
Fractography is the study of the fracture surfaces of materials. Fractographic methods are routinely used to determine the cause of failure in engineering structures, especially in product failure and the practice of forensic engineering or failure analysis. In material science research, fractography is used to develop... | Wikipedia/Fractography |
Science News (SN) is an American monthly magazine devoted to articles about new scientific and technical developments, typically gleaned from recent scientific and technical journals. The periodical has been described as having a scope across "all sciences" and as having "up to date" coverage.
== History ==
Science ... | Wikipedia/Science_News |
Science & Justice is a peer-reviewed scientific journal of forensics published by Elsevier on behalf of the Forensic Science Society and the International Society for Forensic Genetics. The journal was established in 1960 as the Journal of the Forensic Science Society and obtained its current name in 1995.
One notable ... | Wikipedia/Science_&_Justice |
A polygraph, often incorrectly referred to as a lie detector test, is a pseudoscientific device or procedure that measures and records several physiological indicators such as blood pressure, pulse, respiration, and skin conductivity while a person is asked and answers a series of questions. The belief underpinning the... | Wikipedia/Polygraph_test |
Forensic psychotherapy is the application of psychological knowledge to the treatment of offender-patients who commit violent acts against themselves or others. This form of treatment allows for a therapist to potentially understand the offender and their mental state. It gives the individual providing treatment the op... | Wikipedia/Forensic_psychotherapy |
Recreational drug use is the use of one or more psychoactive drugs to induce an altered state of consciousness, either for pleasure or for some other casual purpose or pastime. When a psychoactive drug enters the user's body, it induces an intoxicating effect. Recreational drugs are commonly divided into three categori... | Wikipedia/Hard_and_soft_drugs |
Epigenetics in forensic science is the application of epigenetics to solving crimes.
Forensic science has been using DNA as evidence since 1984, however this does not give information about any changes in the individual since birth and will not be useful in distinguishing identical siblings. The focus of epigenetics i... | Wikipedia/Epigenetics_in_forensic_science |
DNA phenotyping is the process of predicting an organism's phenotype using only genetic information collected from genotyping or DNA sequencing. This term, also known as molecular photofitting, is primarily used to refer to the prediction of a person's physical appearance and/or biogeographic ancestry for forensic pur... | Wikipedia/DNA_phenotyping |
The prohibition of drugs through sumptuary legislation or religious law is a common means of attempting to prevent the recreational use of certain intoxicating substances.
An area has a prohibition of drugs when its government uses the force of law to punish the use or possession of drugs which have been classified as ... | Wikipedia/Illicit_drugs |
The Journal of Forensic Sciences (JFS) is a bimonthly peer-reviewed scientific journal is the official publication of the American Academy of Forensic Sciences, published by Wiley-Blackwell. It covers all aspects of forensic science. The mission of the JFS is to advance forensic science research, education and practice... | Wikipedia/Journal_of_Forensic_Sciences |
Wildlife forensic science is forensic science applied to legal issues involving wildlife. Wildlife forensic sciences also deal with conservation and identification of rare species and is a useful tool for non-invasive studies. Methods can be used to determine relatedness of the animals in the area allowing them to det... | Wikipedia/Wildlife_forensic_science |
DNA profiling (also called DNA fingerprinting and genetic fingerprinting) is the process of determining an individual's deoxyribonucleic acid (DNA) characteristics. DNA analysis intended to identify a species, rather than an individual, is called DNA barcoding.
DNA profiling is a forensic technique in criminal investig... | Wikipedia/DNA_profiling |
In chemical kinetics, the overall rate of a reaction is often approximately determined by the slowest step, known as the rate-determining step (RDS or RD-step or r/d step) or rate-limiting step. For a given reaction mechanism, the prediction of the corresponding rate equation (for comparison with the experimental rate ... | Wikipedia/Rate-determining_step |
The Van 't Hoff equation relates the change in the equilibrium constant, Keq, of a chemical reaction to the change in temperature, T, given the standard enthalpy change, ΔrH⊖, for the process. The subscript
r
{\displaystyle r}
means "reaction" and the superscript
... | Wikipedia/Van_'t_Hoff_equation |
In chemical kinetics, a reaction rate constant or reaction rate coefficient (
k
{\displaystyle k}
) is a proportionality constant which quantifies the rate and direction of a chemical reaction by relating it with the concentration of reactants.
For a reaction between reactant... | Wikipedia/Rate_constant |
Accelerated aging is testing that uses aggravated conditions of heat, humidity, oxygen, sunlight, vibration, etc. to speed up the normal aging processes of items. It is used to help determine the long-term effects of expected levels of stress within a shorter time, usually in a laboratory by controlled standard test me... | Wikipedia/Accelerated_aging |
In chemical kinetics, the entropy of activation of a reaction is one of the two parameters (along with the enthalpy of activation) that are typically obtained from the temperature dependence of a reaction rate constant, when these data are analyzed using the Eyring equation of the transition state theory. The standard ... | Wikipedia/Entropy_of_activation |
In chemistry, the rate equation (also known as the rate law or empirical differential rate equation) is an empirical differential mathematical expression for the reaction rate of a given reaction in terms of concentrations of chemical species and constant parameters (normally rate coefficients and partial orders of rea... | Wikipedia/Rate_equation |
Diffusion-controlled (or diffusion-limited) reactions are reactions in which the reaction rate is equal to the rate of transport of the reactants through the reaction medium (usually a solution). The process of chemical reaction can be considered as involving the diffusion of reactants until they encounter each other i... | Wikipedia/Diffusion-controlled_reaction |
In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate, which is a parametric curve that follows the pathway of the reaction and indicates ... | Wikipedia/Energy_profile_(chemistry) |
Reaction dynamics is a field within physical chemistry, studying why chemical reactions occur, how to predict their behavior, and how to control them. It is closely related to chemical kinetics, but is concerned with individual chemical events on atomic length scales and over very brief time periods. It considers stat... | Wikipedia/Reaction_dynamics |
The Eyring equation (occasionally also known as Eyring–Polanyi equation) is an equation used in chemical kinetics to describe changes in the rate of a chemical reaction against temperature. It was developed almost simultaneously in 1935 by Henry Eyring, Meredith Gwynne Evans and Michael Polanyi. The equation follows fr... | Wikipedia/Eyring_equation |
Polarography is a type of voltammetry where the working electrode is a dropping mercury electrode (DME) or a static mercury drop electrode (SMDE), which are useful for their wide cathodic ranges and renewable surfaces. It was invented in 1922 by Czechoslovak chemist Jaroslav Heyrovský, for which he won the Nobel prize ... | Wikipedia/Polarography |
Science Illustrated is a multilingual popular science magazine published by the Swedish publisher Bonnier Publications International A/S.
== History and profile ==
Science Illustrated was launched simultaneously in Denmark, Norway and Sweden in 1984. The Finnish version was started in Helsinki, Finland in 1986. The N... | Wikipedia/Science_Illustrated |
In physics, the energy–momentum relation, or relativistic dispersion relation, is the relativistic equation relating total energy (which is also called relativistic energy) to invariant mass (which is also called rest mass) and momentum. It is the extension of mass–energy equivalence for bodies or systems with non-zero... | Wikipedia/Relativistic_energy |
In chemical kinetics, a reaction rate constant or reaction rate coefficient (
k
{\displaystyle k}
) is a proportionality constant which quantifies the rate and direction of a chemical reaction by relating it with the concentration of reactants.
For a reaction between reactant... | Wikipedia/Reaction_rate_constant |
Thin-layer chromatography (TLC) is a chromatography technique that separates components in non-volatile mixtures.
It is performed on a TLC plate made up of a non-reactive solid coated with a thin layer of adsorbent material. This is called the stationary phase. The sample is deposited on the plate, which is eluted with... | Wikipedia/Thin_layer_chromatography |
The prohibition of drugs through sumptuary legislation or religious law is a common means of attempting to prevent the recreational use of certain intoxicating substances.
An area has a prohibition of drugs when its government uses the force of law to punish the use or possession of drugs which have been classified as ... | Wikipedia/Prohibition_of_drugs |
Liquid chromatography–mass spectrometry (LC–MS) is an analytical chemistry technique that combines the physical separation capabilities of liquid chromatography (or HPLC) with the mass analysis capabilities of mass spectrometry (MS). Coupled chromatography – MS systems are popular in chemical analysis because the indiv... | Wikipedia/Liquid_chromatography-mass_spectrometry |
Partition chromatography theory and practice was introduced through the work and publications of Archer Martin and Richard Laurence Millington Synge during the 1940s. They would later receive the 1952 Nobel Prize in Chemistry "for their invention of partition chromatography".
== Synopsis ==
The process of separating ... | Wikipedia/Partition_chromatography |
A chromatography detector is a device that detects and quantifies separated compounds as they elute from the chromatographic column. These detectors are integral to various chromatographic techniques, such as gas chromatography, liquid chromatography, and high-performance liquid chromatography, and supercritical fluid ... | Wikipedia/Chromatography_detector |
Ion chromatography (or ion-exchange chromatography) is a form of chromatography that separates ions and ionizable polar molecules based on their affinity to the ion exchanger. It works on almost any kind of charged molecule—including small inorganic anions, large proteins, small nucleotides, and amino acids. However, i... | Wikipedia/Ion-exchange_chromatography |
Micellar liquid chromatography (MLC) is a form of reversed phase liquid chromatography that uses an aqueous micellar solutions as the mobile phase.
== Theory ==
The use of micelles in high performance liquid chromatography was first introduced by Armstrong and Henry in 1980. The technique is used mainly to enhance r... | Wikipedia/Micellar_liquid_chromatography |
Anion-exchange chromatography is a process that separates substances based on their charges using an ion-exchange resin containing positively charged groups, such as diethyl-aminoethyl groups (DEAE). In solution, the resin is coated with positively charged counter-ions (cations). Anion exchange resins will bind to nega... | Wikipedia/Anion-exchange_chromatography |
In chemical analysis, chromatography is a laboratory technique for the separation of a mixture into its components. The mixture is dissolved in a fluid solvent (gas or liquid) called the mobile phase, which carries it through a system (a column, a capillary tube, a plate, or a sheet) on which a material called the stat... | Wikipedia/Liquid_chromatography |
Electrokinetic phenomena are a family of several different effects that occur in heterogeneous fluids, or in porous bodies filled with fluid, or in a fast flow over a flat surface. The term heterogeneous here means a fluid containing particles. Particles can be solid, liquid or gas bubbles with sizes on the scale of a ... | Wikipedia/Electrokinetic_phenomena |
In computational chemistry and computational physics, the embedded atom model, embedded-atom method or EAM, is an approximation describing the energy between atoms
and is a type of interatomic potential. The energy is a function of a sum of functions of the separation between an atom and its neighbors. In the original ... | Wikipedia/Embedded_atom_model |
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. Ab initio means "from first principles" or "from the beginning", meaning using only physical constants and the positions and number of electrons in the... | Wikipedia/Ab_initio_quantum_chemistry_methods |
Mean-field particle methods are a broad class of interacting type Monte Carlo algorithms for simulating from a sequence of probability distributions satisfying a nonlinear evolution equation. These flows of probability measures can always be interpreted as the distributions of the random states of a Markov process whos... | Wikipedia/Mean-field_particle_methods |
In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods. The models describe intermolecular forces between water molecules and are determined from quantu... | Wikipedia/Flexible_SPC_water_model |
SCP-ISM, or screened Coulomb potentials implicit solvent model, is a continuum approximation of solvent effects for use in computer simulations of biological macromolecules, such as proteins and nucleic acids, usually within the framework of molecular dynamics. It is based on the classic theory of polar liquids, as dev... | Wikipedia/Screened_Coulomb_potentials_implicit_solvent_model |
In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related to the LCAO method (linear comb... | Wikipedia/Tight_binding_(physics) |
In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each ... | Wikipedia/Energy_minimization |
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large b... | Wikipedia/Molecular_modeling |
Homology modeling, also known as comparative modeling of protein, refers to constructing an atomic-resolution model of the "target" protein from its amino acid sequence and an experimental three-dimensional structure of a related homologous protein (the "template"). Homology modeling relies on the identification of one... | Wikipedia/Homology_model |
The Born–Mayer equation is an equation that is used to calculate the lattice energy of a crystalline ionic compound. It is a refinement of the Born–Landé equation by using an improved repulsion term.
E
=
−
N
... | Wikipedia/Born–Mayer_equation |
In computational biology, de novo protein structure prediction refers to an algorithmic process by which protein tertiary structure is predicted from its amino acid primary sequence. The problem itself has occupied leading scientists for decades while still remaining unsolved. According to Science, the problem remains ... | Wikipedia/De_novo_protein_structure_prediction |
In mathematics, numerical analysis, and numerical partial differential equations, domain decomposition methods solve a boundary value problem by splitting it into smaller boundary value problems on subdomains and iterating to coordinate the solution between adjacent subdomains. A coarse problem with one or few unknowns... | Wikipedia/Domain_decomposition_method |
When examining a system computationally one may be interested in knowing how the free energy changes as a function of some inter- or intramolecular coordinate (such as the distance between two atoms or a torsional angle). The free energy surface along the chosen coordinate is referred to as the potential of mean force ... | Wikipedia/Potential_of_mean_force |
Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit (flexible SPC water model) or in implicit water models. Mainly designed to simulate the protein folding and DNA-ligand complexes in AMBER force field.
== Key fe... | Wikipedia/Abalone_(molecular_mechanics) |
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.
In 2007, Nvidia introduced video cards that could be used not only to show graphics but also for scientific calculations. These cards include many arithmetic units (as of 2016, up to 3,584 in Tesla P100) work... | Wikipedia/Molecular_modeling_on_GPUs |
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. T... | Wikipedia/Semi-empirical_quantum_chemistry_methods |
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics (also known as the Car–Parrinello method) or the computational chemistry software package used to implement this method.
The CPMD method is one of the major methods for calculating ab-initio molecular dynamics (ab-initio MD o... | Wikipedia/Car–Parrinello_method |
The reaction field method is used in molecular simulations to simulate the effect of long-range dipole-dipole interactions for simulations with periodic boundary conditions. Around each molecule there is a 'cavity' or sphere within which the Coulomb interactions are treated explicitly. Outside of this cavity the mediu... | Wikipedia/Reaction_field_method |
Coarse-grained modeling, coarse-grained models, aim at simulating the behaviour of complex systems using their coarse-grained (simplified) representation. Coarse-grained models are widely used for molecular modeling of biomolecules at various granularity levels.
A wide range of coarse-grained models have been proposed.... | Wikipedia/Coarse-grained_modeling |
Mixed quantum-classical (MQC) dynamics is a class of computational theoretical chemistry methods tailored to simulate non-adiabatic (NA) processes in molecular and supramolecular chemistry. Such methods are characterized by:
Propagation of nuclear dynamics through classical trajectories;
Propagation of the electrons (... | Wikipedia/Mixed_quantum-classical_dynamics |
Multiscale Green's function (MSGF) is a generalized and extended version of the classical Green's function (GF) technique for solving mathematical equations. The main application of the MSGF technique is in modeling of nanomaterials. These materials are very small – of the size of few nanometers. Mathematical modeli... | Wikipedia/Multiscale_Green's_function |
The net electrostatic force acting on a charged particle with index
i
{\displaystyle i}
contained within a collection of particles is given as:
F
(
r
)
=
∑
... | Wikipedia/Shifted_force_method |
Protein structure is the three-dimensional arrangement of atoms in an amino acid-chain molecule. Proteins are polymers – specifically polypeptides – formed from sequences of amino acids, which are the monomers of the polymer. A single amino acid monomer may also be called a residue, which indicates a repeating unit ... | Wikipedia/Protein_structure |
Smart Materials and Structures is a monthly peer-reviewed scientific journal covering technical advances in smart materials, systems and structures; including intelligent systems, sensing and actuation, adaptive structures, and active control.
The initial editors-in-chief starting in 1992 were Vijay K. Varadan (Pennsyl... | Wikipedia/Smart_Materials_and_Structures |
Journal of Physics: Condensed Matter is a weekly peer-reviewed scientific journal established in 1989 and published by IOP Publishing. The journal covers all areas of condensed matter physics including soft matter and nanostructures. The editor-in-chief is Gianfranco Pacchioni (University of Milano-Bicocca).
The journa... | Wikipedia/Journal_of_Physics:_Condensed_Matter |
Physics-Uspekhi is a peer-reviewed scientific journal. It is an English translation of the Russian journal of physics, Uspekhi Fizicheskikh Nauk (Russian: Успехи физических наук, Advances in Physical Sciences) which was established in 1918. The journal publishes long review papers which are intended to generalize and s... | Wikipedia/Soviet_Physics_Uspekhi |
Fourier transform infrared spectroscopy (FTIR) is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectral range. This confers a significant advantage over a dispersive spectromet... | Wikipedia/Fourier-transform_infrared_spectroscopy |
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