Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics.
about
Extended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A ReviewGaussian-mixture umbrella sampling.Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method.Fast exploration of an optimal path on the multidimensional free energy surfaceThe adaptive biasing force method: everything you always wanted to know but were afraid to askUnconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A ReviewAb initio molecular dynamics of solvation effects on reactivity at electrified interfaces.String method for calculation of minimum free-energy paths in Cartesian space in freely-tumbling systems.Path Sampling Methods for Enzymatic Quantum Particle Transfer ReactionsExact Relation between Potential of Mean Force and Free-Energy ProfileRapid exploration of configuration space with diffusion-map-directed molecular dynamicsA benchmark for reaction coordinates in the transition path ensembleComparison of free energy surfaces calculations from ab initio molecular dynamic simulations at the example of two transition metal catalyzed reactions.Determination of outer-sphere dipolar time correlation functions from high-field NMR measurements. Example of a Gd(3+) complex in a viscous solvent.Single-sweep methods for free energy calculations.Adaptive biasing force method for scalar and vector free energy calculations.Binding free-energy calculation of an ion-peptide complex by constrained dynamics.An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface.Constructing a multidimensional free energy surface like a spider weaving a web.Reducing the Cost and Preserving the Reactivity in Noble-Metal-Based Catalysts: Oxidation of CO by Pt and Al-Pt Alloy Clusters Supported on Graphene.Simple but Efficient Method for Inhibiting Sintering and Aggregation of Catalytic Pt Nanoclusters on Metal-Oxide Supports.Effective dynamics along given reaction coordinates, and reaction rate theory.Replica state exchange metadynamics for improving the convergence of free energy estimates.Efficiently finding the minimum free energy path from steepest descent path.A constrained approach to multiscale stochastic simulation of chemically reacting systems.Transition Manifolds of Complex Metastable Systems: Theory and Data-Driven Computation of Effective Dynamics.Computation of free energy profiles with parallel adaptive dynamics.Monte Carlo free energy calculations using electronic structure methods.String method in collective variables: minimum free energy paths and isocommittor surfaces.Transition state theory: variational formulation, dynamical corrections, and error estimates.The canonical equilibrium of constrained molecular modelsSCOPE AND LIMITS OF MOLECULAR SIMULATIONSUsing collective variables to drive molecular dynamics simulations
P2860
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P2860
Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
2005年论文
@zh
2005年论文
@zh-cn
name
Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics.
@en
type
label
Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics.
@en
prefLabel
Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics.
@en
P2093
P356
P1433
P1476
Blue moon sampling, vectorial reaction coordinates, and unbiased constrained dynamics.
@en
P2093
Eric Vanden-Eijnden
Giovanni Ciccotti
Raymond Kapral
P304
P356
10.1002/CPHC.200400669
P577
2005-09-01T00:00:00Z