Sampling of slow diffusive conformational transitions with accelerated molecular dynamics.
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Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy CalculationMechanism of p27 Unfolding for CDK2 Reactivation.Elucidation of Ligand-Dependent Modulation of Disorder-Order Transitions in the Oncoprotein MDM2Large-scale conformational changes of Trypanosoma cruzi proline racemase predicted by accelerated molecular dynamics simulationRas conformational switching: simulating nucleotide-dependent conformational transitions with accelerated molecular dynamicsIdentification of potential small molecule binding pockets on Rho family GTPasesUtilizing a dynamical description of IspH to aid in the development of novel antimicrobial drugsFunctional loop dynamics of the streptavidin-biotin complexDNA Polymerase Conformational Dynamics and the Role of Fidelity-Conferring Residues: Insights from Computational SimulationsCorrelated motions and residual frustration in thrombin.Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing UnitsMolecular simulations reveal that the long range fluctuations of human DPP III change upon ligand binding.Targeting electrostatic interactions in accelerated molecular dynamics with application to protein partial unfolding.Simulations of biased agonists in the β(2) adrenergic receptor with accelerated molecular dynamics.Automated structure refinement for a protein heterodimer complex using limited EPR spectroscopic data and a rigid-body docking algorithm: a three-dimensional model for an ankyrin-CDB3 complexDynamic, structural and thermodynamic basis of insulin-like growth factor 1 kinase allostery mediated by activation loop phosphorylation.Accelerated molecular dynamics simulations of ligand binding to a muscarinic G-protein-coupled receptor.Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.X-ray scattering combined with coordinate-based analyses for applications in natural and artificial photosynthesis.Cross dimerization of amyloid-β and αsynuclein proteins in aqueous environment: a molecular dynamics simulations study.Molecular dynamics-based approaches for enhanced sampling of long-time, large-scale conformational changes in biomolecules.Studying functional dynamics in bio-molecules using accelerated molecular dynamics.Routine Access to Millisecond Time Scale Events with Accelerated Molecular DynamicsAllosteric networks in thrombin distinguish procoagulant vs. anticoagulant activities.Computer-aided drug-discovery techniques that account for receptor flexibility.On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations.Emerging methods for ensemble-based virtual screening.Molecular-dynamics simulations of urea nucleation from aqueous solutionAccelerating chemical reactions: exploring reactive free-energy surfaces using accelerated ab initio molecular dynamicsImplementation of Accelerated Molecular Dynamics in NAMDStructural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2.Enhanced Lipid Diffusion and Mixing in Accelerated Molecular Dynamics.Allosteric effects of sodium ion binding on activation of the m3 muscarinic g-protein-coupled receptor.Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations.Accelerated molecular dynamics simulations of protein folding.Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations.Dynamics and calcium association to the N-terminal regulatory domain of human cardiac troponin C: a multiscale computational studyAccounting for receptor flexibility and enhanced sampling methods in computer-aided drug design.A single residue substitution accounts for the significant difference in thermostability between two isoforms of human cytosolic creatine kinase.Simulation of nitroxide electron paramagnetic resonance spectra from brownian trajectories and molecular dynamics simulations.
P2860
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P2860
Sampling of slow diffusive conformational transitions with accelerated molecular dynamics.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh
2007年學術文章
@zh-hant
name
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@en
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@nl
type
label
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@en
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@nl
prefLabel
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@en
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@nl
P2860
P356
P1476
Sampling of slow diffusive con ...... ccelerated molecular dynamics.
@en
P2093
César Augusto F de Oliveira
Donald Hamelberg
P2860
P304
P356
10.1063/1.2789432
P407
P577
2007-10-01T00:00:00Z