A polarizable model of water for molecular dynamics simulations of biomolecules
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Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site.Elucidating factors important for monovalent cation selectivity in enzymes: E. coli β-galactosidase as a modelThe glycan role in the glycopeptide immunogenicity revealed by atomistic simulations and spectroscopic experiments on the multiple sclerosis biomarker CSF114(Glc)Electrostatic contribution from solvent in modulating single-walled carbon nanotube associationDynamics and energetics of hydrophobically confined water.Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations.Challenges in protein folding simulations: Timescale, representation, and analysisIon selectivity in channels and transporters2D-Raman-THz spectroscopy: a sensitive test of polarizable water models.Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fieldsSix-site polarizable model of water based on the classical Drude oscillator.Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force fieldQuantum mechanical force field for water with explicit electronic polarization.Structural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabola.Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models.Does water belong to the homologous series of hydroxyl compounds H(CH2)nOH?Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.A simulation assessment of the thermodynamics of dense ion-dipole mixtures with polarization.Perspective: Echoes in 2D-Raman-THz spectroscopy.Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I(h).LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.Instantaneous ion configurations in the K+ ion channel selectivity filter revealed by 2D IR spectroscopy.Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.All-atom polarizable force field for DNA based on the classical Drude oscillator modelPolarizable molecular interactions in condensed phase and their equivalent nonpolarizable models.Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields.Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.Structural aspects of the solvation shell of lysine and acetylated lysine: A Car-Parrinello and classical molecular dynamics investigation.Clusters of classical water models.A systematic development of a polarizable potential of water.Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water.Thermodynamics of iodide adsorption at the instantaneous air-water interface.A set of molecular models for alkali and halide ions in aqueous solution.Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids.Hydration structure of salt solutions from ab initio molecular dynamics.Revisiting the hexane-water interface via molecular dynamics simulations using nonadditive alkane-water potentials.How well can polarization models of pairwise nonadditive forces describe liquid water?Mapping the Drude polarizable force field onto a multipole and induced dipole model.Long-range dipolar order and dispersion forces in polar liquids.
P2860
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P2860
A polarizable model of water for molecular dynamics simulations of biomolecules
description
article
@en
im Januar 2006 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в січні 2006
@uk
ലേഖനം
@ml
name
A polarizable model of water for molecular dynamics simulations of biomolecules
@en
A polarizable model of water for molecular dynamics simulations of biomolecules
@nl
type
label
A polarizable model of water for molecular dynamics simulations of biomolecules
@en
A polarizable model of water for molecular dynamics simulations of biomolecules
@nl
prefLabel
A polarizable model of water for molecular dynamics simulations of biomolecules
@en
A polarizable model of water for molecular dynamics simulations of biomolecules
@nl
P2093
P1476
A polarizable model of water for molecular dynamics simulations of biomolecules
@en
P2093
Alexander D. MacKerell
Benoît Roux
Edward Harder
Guillaume Lamoureux
Igor V. Vorobyov
P304
P356
10.1016/J.CPLETT.2005.10.135
P577
2006-01-01T00:00:00Z