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Metadynamics studies of crystal nucleationGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysSimulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics.Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering.Molecular-dynamics simulations of urea nucleation from aqueous solutionKinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Role of water and steric constraints in the kinetics of cavity-ligand unbindingExploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction.Current state of theoretical and experimental studies of the voltage-dependent anion channel (VDAC)Nanomechanics of Type I Collagen.QM/MM free energy simulations: recent progress and challengesLigand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations.Polymorphism at 129 dictates metastable conformations of the human prion protein N-terminal β-sheet.Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics.Empirical Corrections to the Amber RNA Force Field with Target Metadynamics.Binding Preferences of Amino Acids for Gold Nanoparticles: A Molecular Simulation Study.Mapping transiently formed and sparsely populated conformations on a complex energy landscape.A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4.Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions.Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers.Insilico direct folding of thrombin-binding aptamer G-quadruplex at all-atom level.Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulations.Some connections between importance sampling and enhanced sampling methods in molecular dynamics.Optimal updating magnitude in adaptive flat-distribution sampling.Multisystem altruistic metadynamics-Well-tempered variant.Dimerization and conformation-related free energy landscapes of dye-tagged amyloid-β12-28 linked to FRET experiments.A variational conformational dynamics approach to the selection of collective variables in metadynamics.A perturbative solution to metadynamics ordinary differential equation.Replica state exchange metadynamics for improving the convergence of free energy estimates.DNA denaturation bubbles: free-energy landscape and nucleation/closure rates.Sculpting bespoke mountains: Determining free energies with basis expansions.Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.μ-tempered metadynamics: Artifact independent convergence times for wide hills.The interaction with gold suppresses fiber-like conformations of the amyloid β (16–22) peptide
P2860
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P2860
description
2014 nî lūn-bûn
@nan
2014年の論文
@ja
2014年学术文章
@wuu
2014年学术文章
@zh
2014年学术文章
@zh-cn
2014年学术文章
@zh-hans
2014年学术文章
@zh-my
2014年学术文章
@zh-sg
2014年學術文章
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2014年學術文章
@zh-hant
name
Well-tempered metadynamics converges asymptotically.
@en
Well-tempered metadynamics converges asymptotically.
@nl
type
label
Well-tempered metadynamics converges asymptotically.
@en
Well-tempered metadynamics converges asymptotically.
@nl
prefLabel
Well-tempered metadynamics converges asymptotically.
@en
Well-tempered metadynamics converges asymptotically.
@nl
P2860
P1476
Well-tempered metadynamics converges asymptotically.
@en
P2093
James F Dama
Michele Parrinello
P2860
P304
P356
10.1103/PHYSREVLETT.112.240602
P407
P577
2014-06-18T00:00:00Z