High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD
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MD Simulations of tRNA and Aminoacyl-tRNA Synthetases: Dynamics, Folding, Binding, and AllosteryBiomolecular electrostatics and solvation: a computational perspectiveTheoretical and simulation studies on voltage-gated sodium channelsRecent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator ModelThe p7 protein of hepatitis C virus forms structurally plastic, minimalist ion channelsCyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site.An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent ApplicationsForce Field for Peptides and Proteins based on the Classical Drude OscillatorCHARMM additive and polarizable force fields for biophysics and computer-aided drug designShowcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors.Constant electric field simulations of the membrane potential illustrated with simple systems.Progress in developing Poisson-Boltzmann equation solvers.A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides.Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes.Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator.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.Assessing the potential of atomistic molecular dynamics simulations to probe reversible protein-protein recognition and binding.Determination of membrane-insertion free energies by molecular dynamics simulations.Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Efficient treatment of induced dipoles.Current status of protein force fields for molecular dynamics simulations.Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical ModelTarget molecular simulations of RecA family protein filamentsEfficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.Revealing the binding modes and the unbinding of 14-3-3σ proteins and inhibitors by computational methods.Induced Dipole-Dipole Interactions Influence the Unfolding Pathways of Wild-Type and Mutant Amyloid β-Peptides.Six-site polarizable model of water based on the classical Drude oscillator.Polarizable simulations with second order interaction model (POSSIM) force field: developing parameters for protein side-chain analoguesSimulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force fieldMatching of additive and polarizable force fields for multiscale condensed phase simulations.Conserved patterns hidden within group A Streptococcus M protein hypervariability recognize human C4b-binding proteinStructural and functional characterization of a calcium-activated cation channel from Tsukamurella paurometabola.Rapid parameterization of small molecules using the Force Field Toolkit.Classical electrostatics for biomolecular simulations.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsResolving dispersion and induction components for polarisable molecular simulations of ionic liquids.Available Instruments for Analyzing Molecular Dynamics Trajectories.Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.
P2860
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P2860
High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD
description
2011 nî lūn-bûn
@nan
2011 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
High-performance scalable mole ...... ical Drude oscillators in NAMD
@ast
High-performance scalable mole ...... ical Drude oscillators in NAMD
@en
High-performance scalable mole ...... ical Drude oscillators in NAMD
@nl
type
label
High-performance scalable mole ...... ical Drude oscillators in NAMD
@ast
High-performance scalable mole ...... ical Drude oscillators in NAMD
@en
High-performance scalable mole ...... ical Drude oscillators in NAMD
@nl
prefLabel
High-performance scalable mole ...... ical Drude oscillators in NAMD
@ast
High-performance scalable mole ...... ical Drude oscillators in NAMD
@en
High-performance scalable mole ...... ical Drude oscillators in NAMD
@nl
P2093
P2860
P356
P1476
High-performance scalable mole ...... ical Drude oscillators in NAMD
@en
P2093
Alexander D Mackerell
Benoît Roux
David J Hardy
James C Phillips
P2860
P356
10.1021/JZ101461D
P577
2011-01-01T00:00:00Z