Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations
about
Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for ProteinsPolarizable Simulations with Second order Interaction Model (POSSIM) force field: Developing parameters for alanine peptides and protein backbone.Electrostatic polarization is crucial in reproducing Cu(I) interaction energies and hydration.A molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series.Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ.Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.Effects of lysine substitution on stability of polyalanine alpha-helix.Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analoguesEnergy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryClassical electrostatics for biomolecular simulations.Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pK(a) shifts of protein residues.An averaged polarizable potential for multiscale modeling in phospholipid membranes.Developing multisite empirical force field models for Pt(II) and cisplatin.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks
P2860
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P2860
Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations
description
2009 nî lūn-bûn
@nan
2009 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2009 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
name
Polarizable Simulations with S ...... s and free energy calculations
@ast
Polarizable Simulations with S ...... s and free energy calculations
@en
type
label
Polarizable Simulations with S ...... s and free energy calculations
@ast
Polarizable Simulations with S ...... s and free energy calculations
@en
prefLabel
Polarizable Simulations with S ...... s and free energy calculations
@ast
Polarizable Simulations with S ...... s and free energy calculations
@en
P2093
P2860
P356
P1476
Polarizable Simulations with S ...... s and free energy calculations
@en
P2093
Aibing B Liu
George A Kaminski
Sergei Y Ponomarev
P2860
P304
P356
10.1021/CT900409P
P577
2009-10-01T00:00:00Z