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An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsAmbient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationEvaluation of Representations and Response Models for Polarizable Force Fields.Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations.An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.OpenMM 7: Rapid development of high performance algorithms for molecular dynamics.An empirical extrapolation scheme for efficient treatment of induced dipoles.Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor.Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations.Fast divide-and-conquer algorithm for evaluating polarization in classical force fields.Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.Mapping the Drude polarizable force field onto a multipole and induced dipole model.The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces.Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
P2860
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P2860
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Efficient treatment of induced dipoles.
@ast
Efficient treatment of induced dipoles.
@en
type
label
Efficient treatment of induced dipoles.
@ast
Efficient treatment of induced dipoles.
@en
prefLabel
Efficient treatment of induced dipoles.
@ast
Efficient treatment of induced dipoles.
@en
P2860
P50
P356
P1476
Efficient treatment of induced dipoles.
@en
P2093
Bernard R Brooks
P2860
P304
P356
10.1063/1.4928530
P407
P577
2015-08-01T00:00:00Z