Ion solvation thermodynamics from simulation with a polarizable force field.
about
Selectivity in K+ channels is due to topological control of the permeant ion's coordinated stateBiomolecular electrostatics and solvation: a computational perspectiveThe Amber biomolecular simulation programsFascaplysin as a specific inhibitor for CDK4: insights from molecular modellingIntegrated Modeling Program, Applied Chemical Theory (IMPACT)Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.Metal Ion Modeling Using Classical MechanicsSelective complexation of K+ and Na+ in simple polarizable ion-ligating systemsTrends in template/fragment-free protein structure predictionCharge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems.The Structure, Thermodynamics and Solubility of Organic Crystals from Simulation with a Polarizable Force Field.Modeling and simulation of ion channels.Molecular dynamics of a protein surface: ion-residues interactionsCurrent status of the AMOEBA polarizable force fieldThe Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins.Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer.Reorientional dynamics of water molecules in anionic hydration shellsEffects of Restrained Sampling Space and Nonplanar Amino Groups on Free-Energy Predictions for RNA with Imino and Sheared Tandem GA Base Pairs Flanked by GC, CG, iGiC or iCiG Base PairsGaussian Multipole Model (GMM)Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.Evaluating the strength of salt bridges: a comparison of current biomolecular force fields.Potential energy functions for atomic-level simulations of water and organic and biomolecular systemsModeling organochlorine compounds and the σ-hole effect using a polarizable multipole force fieldX-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field.Statistical determinants of selective ionic complexation: ions in solvent, transport proteins, and other "hosts".Water reorientation dynamics in the first hydration shells of F- and I-.Role of electrostatics in modulating hydrophobic interactions and barriers to hydrophobic assembly.Atomic forces for geometry-dependent point multipole and gaussian multipole models.Changes in phosphatidylcholine headgroup tilt and water order induced by monovalent salts: molecular dynamics simulations.Electrostatic contribution from solvent in modulating single-walled carbon nanotube associationMultibody effects in ion binding and selectivityStructural insights by molecular dynamics simulations into specificity of the major human AP endonuclease toward the benzene-derived DNA adduct, pBQ-C.Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force fieldThermodynamic and structural properties of methanol-water solutions using nonadditive interaction models.Electrostatic properties of aqueous salt solution interfaces: a comparison of polarizable and nonpolarizable ion models.Ion selectivity in channels and transportersPerspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.A combined experimental and theoretical study of ion solvation in liquid N-methylacetamide.Multipolar Ewald methods, 1: theory, accuracy, and performance
P2860
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P2860
Ion solvation thermodynamics from simulation with a polarizable force field.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh-hant
name
Ion solvation thermodynamics from simulation with a polarizable force field.
@en
Ion solvation thermodynamics from simulation with a polarizable force field.
@nl
type
label
Ion solvation thermodynamics from simulation with a polarizable force field.
@en
Ion solvation thermodynamics from simulation with a polarizable force field.
@nl
prefLabel
Ion solvation thermodynamics from simulation with a polarizable force field.
@en
Ion solvation thermodynamics from simulation with a polarizable force field.
@nl
P2093
P356
P1476
Ion solvation thermodynamics from simulation with a polarizable force field.
@en
P2093
Alan Grossfield
Jay W Ponder
Pengyu Ren
P304
15671-15682
P356
10.1021/JA037005R
P407
P577
2003-12-01T00:00:00Z