Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.
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An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsEfficient treatment of induced dipoles.Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesLICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.Polarizable molecular dynamics in a polarizable continuum solventAn empirical extrapolation scheme for efficient treatment of induced dipoles.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids.A new discretization for the polarizable continuum model within the domain decomposition paradigm.Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy.Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulationsPolarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters
P2860
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P2860
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
2014年论文
@zh
2014年论文
@zh-cn
name
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@ast
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@en
type
label
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@ast
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@en
prefLabel
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@ast
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@en
P2093
P2860
P50
P356
P1476
Scalable Evaluation of Polariz ...... ng Smooth Particle Mesh Ewald.
@en
P2093
Jean-Philip Piquemal
Michael Schnieders
Yvon Maday
Éric Cancès
Étienne Polack
P2860
P304
P356
10.1021/CT401096T
P577
2014-02-01T00:00:00Z