about
Protein dynamics and catalysis: the problems of transition state theory and the subtlety of dynamic controlUnfavorable Electrostatic and Steric Interactions in DNA Polymerase β E295K Mutant Interfere with the Enzyme’s PathwayExploring the free energy landscape: from dynamics to networks and backTowards the prediction of order parameters from molecular dynamics simulations in proteins.Atomic detail of chemical transformation at the transition state of an enzymatic reaction.Systematic determination of order parameters for chain dynamics using diffusion maps.Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II.Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive TrajectoriesThe polyproline II conformation in short alanine peptides is noncooperativeMachine learning assembly landscapes from particle tracking data.Distinct energetics and closing pathways for DNA polymerase beta with 8-oxoG template and different incoming nucleotides.Periodic orbits in biological molecules: phase space structures and selectivity in alanine dipeptide.Data-driven approach to decomposing complex enzyme kinetics with surrogate models.Atomic-resolution simulations predict a transition state for vesicle fusion defined by contact of a few lipid tails.Reaction coordinates and rates from transition paths.Thermodynamics of Deca-alanine Folding in Water.A minimalist model protein with multiple folding funnelsRecent developments in methods for identifying reaction coordinates.Escaping free-energy minima.Sampling rare events in nonequilibrium and nonstationary systems.Maximum Flux Transition Paths of Conformational ChangeExploring the helix-coil transition via all-atom equilibrium ensemble simulationsBuilding Markov state models with solvent dynamics.Molecular-dynamics simulations of urea nucleation from aqueous solutionModeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables.Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Energetics of ion conduction through the gramicidin channelComparison studies of the human heart and Bacillus stearothermophilus lactate dehydrogreanse by transition path sampling.Complex network analysis of free-energy landscapesA new perspective on transition states: χ1 separatrixReaction coordinate of an enzymatic reaction revealed by transition path sampling.Characterization of a dynamic string method for the construction of transition pathways in molecular reactionsExact low-force kinetics from high-force single-molecule unfolding events.Quantifying protein folding transition States with φ(t)Transition-path sampling of beta-hairpin folding.BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method.Reaction mechanism and reaction coordinates from the viewpoint of energy flowQM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate IsomeraseFree energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
P2860
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P2860
description
2000 nî lūn-bûn
@nan
2000年の論文
@ja
2000年論文
@yue
2000年論文
@zh-hant
2000年論文
@zh-hk
2000年論文
@zh-mo
2000年論文
@zh-tw
2000年论文
@wuu
2000年论文
@zh
2000年论文
@zh-cn
name
Reaction coordinates of biomolecular isomerization
@ast
Reaction coordinates of biomolecular isomerization
@en
type
label
Reaction coordinates of biomolecular isomerization
@ast
Reaction coordinates of biomolecular isomerization
@en
prefLabel
Reaction coordinates of biomolecular isomerization
@ast
Reaction coordinates of biomolecular isomerization
@en
P2093
P2860
P356
P1476
Reaction coordinates of biomolecular isomerization
@en
P2093
D Chandler
P G Bolhuis
P2860
P304
P356
10.1073/PNAS.100127697
P407
P577
2000-05-01T00:00:00Z