about
Revised charge equilibration potential for liquid alkanes.Revised Charge Equilibration Parameters for More Accurate Hydration Free Energies of AlkanesRole of electrostatics in modulating hydrophobic interactions and barriers to hydrophobic assembly.Nonadditive empirical force fields for short-chain linear alcohols: methanol to butanol. Hydration free energetics and Kirkwood-Buff analysis using charge equilibration modelsCHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations.CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model.Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interfaceElectrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.Water Permeation Through DMPC Lipid Bilayers using Polarizable Charge Equilibration Force Fields.Free energetics of carbon nanotube association in pure and aqueous ionic solutions.Molecular dynamics simulations of a DMPC bilayer using nonadditive interaction models.Interfacial structure, thermodynamics, and electrostatics of aqueous methanol solutions via molecular dynamics simulations using charge equilibration models.Phase-transfer energetics of small-molecule alcohols across the water-hexane interface: molecular dynamics simulations using charge equilibration models.Free energetics and the role of water in the permeation of methyl guanidinium across the bilayer-water interface: insights from molecular dynamics simulations using charge equilibration potentials.A charge equilibration formalism for treating charge transfer effects in MD simulations: Application to water clusters.Variation of ion polarizability from vacuum to hydration: insights from Hirshfeld partitioningMolecular dynamics simulations of aqueous ions at the liquid-vapor interface accelerated using graphics processors
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Sandeep Patel
@ast
Sandeep Patel
@en
Sandeep Patel
@es
Sandeep Patel
@nl
Sandeep Patel
@sl
type
label
Sandeep Patel
@ast
Sandeep Patel
@en
Sandeep Patel
@es
Sandeep Patel
@nl
Sandeep Patel
@sl
prefLabel
Sandeep Patel
@ast
Sandeep Patel
@en
Sandeep Patel
@es
Sandeep Patel
@nl
Sandeep Patel
@sl
P1053
B-4502-2011
P106
P21
P31
P3829
P496
0000-0002-6136-3556
P569
2000-01-01T00:00:00Z