Equilibrium Free Energies from Nonequilibrium Metadynamics
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A kinetic model of trp-cage folding from multiple biased molecular dynamics simulationsThe Parkinson disease-linked LRRK2 protein mutation I2020T stabilizes an active state conformation leading to increased kinase activityThe free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsVisualizing functional motions of membrane transporters with molecular dynamics simulationsMetadynamics studies of crystal nucleationApproaching a parameter-free metadynamicsEquilibrium sampling in biomolecular simulationsBiapenem inactivation by B2 metallo β-lactamases: energy landscape of the post-hydrolysis reactionsExploring the mechanism of zanamivir resistance in a neuraminidase mutant: a molecular dynamics studyUnbiased Rare Event Sampling in Spatial Stochastic Systems Biology Models Using a Weighted Ensemble of TrajectoriesDevelopment of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.Probing the mechanism of pH-induced large-scale conformational changes in dengue virus envelope protein using atomistic simulations.A Study of Ion-Neutral Collision Cross Section Values for Low Charge States of Peptides, Proteins, and Peptide/Protein Complexes.Modeling and simulation of ion channels.ClustENM: ENM-Based Sampling of Essential Conformational Space at Full Atomic Resolution.Introducing sampling entropy in repository based adaptive umbrella sampling.Gaussian-mixture umbrella sampling.Characterization of the water defect at the HIV-1 gp41 membrane spanning domain in bilayers with and without cholesterol using molecular simulations.Fast exploration of an optimal path on the multidimensional free energy surfaceA Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy ProfilesSubstrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.Ligand-induced modulation of the free-energy landscape of G protein-coupled receptors explored by adaptive biasing techniquesRoutine Access to Millisecond Time Scale Events with Accelerated Molecular DynamicsIon conduction through the hERG potassium channel.The adaptive biasing force method: everything you always wanted to know but were afraid to askImplementation of Accelerated Molecular Dynamics in NAMDMechanistic insight into the functional transition of the enzyme guanylate kinase induced by a single mutationInsight into the folding inhibition of the HIV-1 protease by a small peptideExploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction.Reaction path ensemble of the B-Z-DNA transition: a comprehensive atomistic study.Application of the accelerated molecular dynamics simulations to the folding of a small protein.Characterization of the free-energy landscapes of proteins by NMR-guided metadynamicsCapture and quality control mechanisms for adenosine-5'-triphosphate binding.Driven Metadynamics: Reconstructing Equilibrium Free Energies from Driven Adaptive-Bias Simulations.Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions.Coupling Accelerated Molecular Dynamics Methods with Thermodynamic Integration Simulations.Determination of free energy profiles by repository based adaptive umbrella sampling: bridging nonequilibrium and quasiequilibrium simulationsDevelopment and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Nucleotide-dependent conformational states of actin.Computational methods for the design of potent aromatase inhibitors.
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Equilibrium Free Energies from Nonequilibrium Metadynamics
description
article publié dans la revue scientifique Physical Review Letters
@fr
im März 2006 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published in Physical Review Letters
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в березні 2006
@uk
name
Equilibrium Free Energies from Nonequilibrium Metadynamics
@en
Equilibrium Free Energies from Nonequilibrium Metadynamics
@nl
type
label
Equilibrium Free Energies from Nonequilibrium Metadynamics
@en
Equilibrium Free Energies from Nonequilibrium Metadynamics
@nl
prefLabel
Equilibrium Free Energies from Nonequilibrium Metadynamics
@en
Equilibrium Free Energies from Nonequilibrium Metadynamics
@nl
P2860
P1476
Equilibrium free energies from nonequilibrium metadynamics
@en
P2093
Michele Parrinello
P2860
P304
P356
10.1103/PHYSREVLETT.96.090601
P407
P577
2006-03-07T00:00:00Z