about
Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysisThe Native GCN4 Leucine-Zipper Domain Does Not Uniquely Specify a Dimeric Oligomerization StateEquilibrium sampling in biomolecular simulationsEnhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolinComparison of two adaptive temperature-based replica exchange methods applied to a sharp phase transition of protein unfolding-folding.Statistical temperature molecular dynamics: application to coarse-grained beta-barrel-forming protein models.BioShell-Threading: versatile Monte Carlo package for protein 3D threading.Evaluation of unrestrained replica-exchange simulations using dynamic walkers in temperature space for protein structure refinement.Dynamical reweighting: improved estimates of dynamical properties from simulations at multiple temperatures.Generalized replica exchange methodGeneralized simulated tempering for exploring strong phase transitions.Simple continuous and discrete models for simulating replica exchange simulations of protein folding.Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeComputational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoproteinImproved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica ExchangeFolding free-energy landscape of villin headpiece subdomain from molecular dynamics simulationsSimulating replica exchange simulations of protein folding with a kinetic network model.Thermally induced protein unfolding probed by isotope-edited IR spectroscopy.Reconciling the solution and X-ray structures of the villin headpiece helical subdomain: molecular dynamics simulations and double mutant cycles reveal a stabilizing cation-pi interaction.Computational techniques for efficient conformational sampling of proteinsUse of decoys to optimize an all-atom force field including hydration.Aggregation of Chameleon Peptides: Implications of α-Helicity in Fibril FormationSampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular DynamicsReplica exchange with nonequilibrium switches.Replica exchange statistical temperature Monte Carlo.Optimal replica exchange method combined with Tsallis weight sampling.Error and efficiency of replica exchange molecular dynamics simulations.Enhanced and effective conformational sampling of protein molecular systems for their free energy landscapes.Evaluation of enhanced sampling provided by accelerated molecular dynamics with Hamiltonian replica exchange methods.Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent.Computational approaches for the design of peptides with anti-breast cancer properties.On the Helix Propensity in Generalized Born Solvent Descriptions of Modeling the Dark Proteome.Conformational sampling enhancement of replica exchange molecular dynamics simulations using swarm particle intelligence.Can template-based protein models guide the design of sequence fitness for enhanced thermal stability of single domain antibodies?Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit.Folding kinetics of a lattice protein via a forward flux sampling approach.Comparison of sampling efficiency between simulated tempering and replica exchange.Order parameter free enhanced sampling of the vapor-liquid transition using the generalized replica exchange method.A canonical replica exchange molecular dynamics implementation with normal pressure in each replica.Dissociation aided and side chain sampling enhanced Hamiltonian replica exchange.
P2860
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P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Optimized parallel tempering simulations of proteins.
@en
Optimized parallel tempering simulations of proteins.
@nl
type
label
Optimized parallel tempering simulations of proteins.
@en
Optimized parallel tempering simulations of proteins.
@nl
prefLabel
Optimized parallel tempering simulations of proteins.
@en
Optimized parallel tempering simulations of proteins.
@nl
P2860
P356
P1476
Optimized parallel tempering simulations of proteins.
@en
P2093
Ulrich H E Hansmann
P2860
P304
P356
10.1063/1.2186639
P407
P577
2006-05-01T00:00:00Z
P5875
P698
P818
q-bio/0602005