about
Bridging scales through multiscale modeling: a case study on protein kinase AEnzyme Selectivity of HIV Reverse Transcriptase: Conformations, Ligands, and Free Energy PartitionUnassisted transport of N-acetyl-L-tryptophanamide through membrane: experiment and simulation of kinetics.Revisiting Molecular Dynamics on a CPU/GPU system: Water Kernel and SHAKE ParallelizationComputational insights for the discovery of non-ATP competitive inhibitors of MAP kinasesKinetics of O2 Entry and Exit in Monomeric Sarcosine Oxidase via Markovian Milestoning Molecular Dynamics.Modeling kinetics and equilibrium of membranes with fields: milestoning analysis and implication to permeation.Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolutionMOIL-opt: Energy-Conserving Molecular Dynamics on a GPU/CPU systemMultiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning.How conformational dynamics of DNA polymerase select correct substrates: experiments and simulations.Early events in helix unfolding under external forces: a milestoning analysis.Perspective: Computer simulations of long time dynamicsCoiled-coil response to mechanical force: global stability and local crackingTwo Relations to Estimate Membrane Permeability Using MilestoningAnalyzing milestoning networks for molecular kinetics: definitions, algorithms, and examples.Simulation-Based Approaches for Determining Membrane Permeability of Small CompoundsCatch bond-like kinetics of helix cracking: network analysis by molecular dynamics and milestoning.String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems.Path-sampling strategies for simulating rare events in biomolecular systems.Rate Constants and Mechanisms of Protein-Ligand Binding.WExplore: hierarchical exploration of high-dimensional spaces using the weighted ensemble algorithm.Computational study of peptide permeation through membrane: Searching for hidden slow variables.Markovian and Non-Markovian Modeling of Membrane Dynamics with Milestoning.Calculating Iso-Committor Surfaces as Optimal Reaction Coordinates with MilestoningRevisiting and computing reaction coordinates with Directional Milestoning.Rapid exploration of configuration space with diffusion-map-directed molecular dynamicsMilestoning simulation reveals mechanism of helix-breaking.Experiments and comprehensive simulations of the formation of a helical turnExact milestoning.Extracting the diffusion tensor from molecular dynamics simulation with Milestoning.Milestoning with coarse memory.Automated placement of interfaces in conformational kinetics calculations using machine learning.Intrinsic map dynamics exploration for uncharted effective free-energy landscapes.Computation of transit times using the milestoning method with applications to polymer translocation.The Impact of Protonation on Early Translocation of Anthrax Lethal Factor: Kinetics from Molecular Dynamics Simulations and Milestoning Theory.Foundations and latest advances in replica exchange transition interface sampling.Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics.Milestoning with transition memory.Fast recovery of free energy landscapes via diffusion-map-directed molecular dynamics.
P2860
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P2860
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Milestoning without a Reaction Coordinate
@en
type
label
Milestoning without a Reaction Coordinate
@en
prefLabel
Milestoning without a Reaction Coordinate
@en
P2860
P356
P1476
Milestoning without a Reaction Coordinate
@en
P2093
Peter Májek
P2860
P304
P356
10.1021/CT100114J
P577
2010-01-01T00:00:00Z