Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
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An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsCHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.Efficient treatment of induced dipoles.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsResolving dispersion and induction components for polarisable molecular simulations of ionic liquids.Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.Solvation structure of the halides from x-ray absorption spectroscopy.How accurate are accurate force-fields for B-DNA?An empirical extrapolation scheme for efficient treatment of induced dipoles.Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations.CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses.Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments.Assigning crystallographic electron densities with free energy calculations-The case of the fluoride channel Fluc.Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with MgMolecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarksPolarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
P2860
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P2860
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
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
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2015年论文
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2015年论文
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2015年论文
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name
Implementation of extended Lag ...... ssical Drude oscillator model.
@en
Implementation of extended Lag ...... ssical Drude oscillator model.
@nl
type
label
Implementation of extended Lag ...... ssical Drude oscillator model.
@en
Implementation of extended Lag ...... ssical Drude oscillator model.
@nl
prefLabel
Implementation of extended Lag ...... ssical Drude oscillator model.
@en
Implementation of extended Lag ...... ssical Drude oscillator model.
@nl
P2860
P356
P1476
Implementation of extended Lag ...... ssical Drude oscillator model.
@en
P2093
Alexander D MacKerell
Benoît Roux
P2860
P304
P356
10.1002/JCC.23937
P577
2015-05-12T00:00:00Z