Exploring ion permeation energetics in gramicidin A using polarizable charge equilibration force fields.
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Biomolecular electrostatics and solvation: a computational perspectiveCharge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.Modeling and simulation of ion channels.The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.Physics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.Comparative study of the energetics of ion permeation in Kv1.2 and KcsA potassium channels.Molecular dynamics simulation of the antiamoebin ion channel: linking structure and conductance.Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fieldsDensity-functional theory study of gramicidin A ion channel geometry and electronic propertiesClassical electrostatics for biomolecular simulations.A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers.Molecular mechanics.LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.Molecular simulations of ion channels: a quantum chemist's perspective.Computational investigation of O2 diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O2 transport.Mechanism of ion permeation through a model channel: roles of energetic and entropic contributions.A Polarizable Atomic Multipole-Based Force Field for Molecular Dynamics Simulations of Anionic Lipids.Divalent ions are potential permeating blockers of the non-selective NaK ion channel: combined QM and MD based investigations.On combining Thole's induced point dipole model with fixed charge distributions in molecular mechanics force fields.Computational modeling of ion transport through nanopores
P2860
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P2860
Exploring ion permeation energetics in gramicidin A using polarizable charge equilibration force fields.
description
2009 nî lūn-bûn
@nan
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
2009年论文
@zh
2009年论文
@zh-cn
name
Exploring ion permeation energ ...... ge equilibration force fields.
@en
type
label
Exploring ion permeation energ ...... ge equilibration force fields.
@en
prefLabel
Exploring ion permeation energ ...... ge equilibration force fields.
@en
P2093
P2860
P356
P1476
Exploring ion permeation energ ...... ge equilibration force fields.
@en
P2093
Brad A Bauer
Joseph E Davis
Sandeep Patel
P2860
P304
13890-13891
P356
10.1021/JA902903M
P407
P577
2009-10-01T00:00:00Z