A milestoning study of the kinetics of an allosteric transition: atomically detailed simulations of deoxy Scapharca hemoglobin
about
Bridging scales through multiscale modeling: a case study on protein kinase AEnzyme Selectivity of HIV Reverse Transcriptase: Conformations, Ligands, and Free Energy PartitionUsing Markov state models to study self-assemblyUnassisted transport of N-acetyl-L-tryptophanamide through membrane: experiment and simulation of kinetics.Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinasesAtomically detailed simulation of the recovery stroke in myosin by MilestoningFree energy and kinetics of conformational transitions from Voronoi tessellated milestoning with restraining potentials.Full kinetics of CO entry, internal diffusion, and exit in myoglobin from transition-path theory simulations.Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA.Molecular dynamics-based approaches for enhanced sampling of long-time, large-scale conformational changes in biomolecules.Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI.Multiscale 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 dynamicsThe allosteric switching mechanism in bacteriophage MS2.The structural dynamics of macromolecular processes.Application of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides.Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations.Thermal nanostructure: an order parameter multiscale ensemble approachCoarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent.Computational study of peptide permeation through membrane: Searching for hidden slow variables.Conformational transition paths harbor structures useful for aiding drug discovery and understanding enzymatic mechanisms in protein kinases.A kMC-MD method with generalized move-sets for the simulation of folding of α-helical and β-stranded peptides.Milestoning without a Reaction CoordinateAn automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis.Revisiting and computing reaction coordinates with Directional Milestoning.Kinetics of helix unfolding: molecular dynamics simulations with milestoning.Experiments and comprehensive simulations of the formation of a helical turnExact milestoning.Heterogeneous path ensembles for conformational transitions in semi-atomistic models of adenylate kinase.On the assumptions underlying milestoning.Markovian milestoning with Voronoi tessellations.Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways.Milestoning with transition memory.An automated method to find transition states using chemical dynamics simulations.Markov state models based on milestoning.Onsager-Machlup action-based path sampling and its combination with replica exchange for diffusive and multiple pathways.Exact rate calculations by trajectory parallelization and tilting.
P2860
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P2860
A milestoning study of the kinetics of an allosteric transition: atomically detailed simulations of deoxy Scapharca hemoglobin
description
2007 nî lūn-bûn
@nan
2007 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@ast
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@en
type
label
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@ast
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@en
prefLabel
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@ast
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@en
P2860
P1433
P1476
A milestoning study of the kin ...... of deoxy Scapharca hemoglobin
@en
P2093
P2860
P356
10.1529/BIOPHYSJ.106.101899
P407
P577
2007-02-26T00:00:00Z