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Oct 16

Symmetries and Asymptotically Flat Space

The construction of a theory of quantum gravity is an outstanding problem that can benefit from better understanding the laws of nature that are expected to hold in regimes currently inaccessible to experiment. Such fundamental laws can be found by considering the classical counterparts of a quantum theory. For example, conservation laws in a quantum theory often stem from conservation laws of the corresponding classical theory. In order to construct such laws, this thesis is concerned with the interplay between symmetries and conservation laws of classical field theories and their application to asymptotically flat spacetimes. This work begins with an explanation of symmetries in field theories with a focus on variational symmetries and their associated conservation laws. Boundary conditions for general relativity are then formulated on three-dimensional asymptotically flat spacetimes at null infinity using the method of conformal completion. Conserved quantities related to asymptotic symmetry transformations are derived and their properties are studied. This is done in a manifestly coordinate independent manner. In a separate step a coordinate system is introduced, such that the results can be compared to existing literature. Next, asymptotically flat spacetimes which contain both future as well as past null infinity are considered. Asymptotic symmetries occurring at these disjoint regions of three-dimensional asymptotically flat spacetimes are linked and the corresponding conserved quantities are matched. Finally, it is shown how asymptotic symmetries lead to the notion of distinct Minkowski spaces that can be differentiated by conserved quantities.

  • 1 authors
·
Mar 16, 2020

Axial-metric/polar-gauge perturbations of the Maldacena-Milekhin-Popov wormhole

We study linear perturbations of the Maldacena-Milekhin-Popov (MMP) wormhole in the parity sector that pairs axial metric perturbations with polar gauge perturbations. It contains the axial gravitational mode and the electric field along the magnetic field lines. The lowest Landau level (LLL) of the charged fermions responds through its charge. The gauge components a_τ, a_ρ form a two-dimensional gauge field on the worldsheet of each field line, and the fermions respond with the exact Schwinger current. Lifted over the sphere, it gives the electric field the MMP screening mass m_S^2=αq^2, which is not small and survives in the mouth. In the throat the perturbation tilts the worldsheets, and the Casimir stress tensor acquires mixed components. Force balance then requires a current across the field lines, and charge conservation fixes an accompanying polarisation current, the counterpart of the Hall current of the polar sector. These currents close the Bianchi identities at first order in the fermionic backreaction α. The system reduces to three coupled master equations, given in closed form and matched to the fermion-free mouth. Consistency alone does not select the fermionic constitutive relation, but locality, covariance and the index theorem do. At α=0 the throat reduces to Poschl-Teller problems with masses l(l-1) and (l+1)(l+2) at m_S^2=0. At finite m_S^2 one mode is screened, one tends to the mass l^2+l+2, and one neutral charge-density wave stays exactly massless. The O(α) shifts of the massive normal frequencies are real and negative. The two parity sectors are isospectral only without fermions. The neutral channel sees an attractive region in each mouth, and a numerical solution coupled to the gravitational channel in the exact mouth potential finds no bound state. The sector has no growing mode for lge2 at this order.

  • 1 authors
·
Oct 6

Evaluating Electrostatic Embedding MLIP/MM for Relative Binding Free Energy Calculations

Alchemical relative binding free energy (RBFE) calculations are limited by the fixed-charge approximation of classical force fields. Hybrid machine learning interatomic potential/molecular mechanics (MLIP/MM) schemes correct ligand strain, but under mechanical embedding still describe ligand--environment electrostatics with static point charges. Electrostatic embedding schemes coupling machine-learned charges to the MM environment have been proposed and validated against QM/MM for simple systems, but not tested in a production alchemical workflow. We take the electrostatic embedding scheme of Semelak et al.\ and evaluate it on protein--ligand RBFE. We trained a TensorNet2 model, AceFF-2-RESP-1, on 10^{6} conformations from the AceFF dataset, jointly predicting energies, forces and Restrained Electrostatic Potential (RESP) charges. We chose RESP over MBIS for commensurability with the AMBER-family force field it couples to. The predicted charges enter the short-range direct-space part of the particle mesh Ewald sum, with Thole damping to prevent polarization catastrophes during alchemical transformations. We tested the scheme across five targets from the Wang et al.\ benchmark set, fixed in advance by a prior study, with three replicates per edge and matched protocols. Electrostatic embedding improved every accuracy and correlation metric for TYK2 (ΔΔG RMSE 0.86 rightarrow 0.45~kcal/mol against GAFF2), but performed comparably to the classical and mechanical-embedding baselines for CDK2, thrombin, p38 and JNK1. Standard single-molecule energy and charge benchmarks were not good predictors of this target-dependent outcome. TYK2 combined good ΔΔG accuracy with the lowest force error on the Schrödinger benchmark, but this pattern did not hold for the other targets.

  • 2 authors
·
Aug 12