Local elevation: a method for improving the searching properties of molecular dynamics simulation.
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The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsPrinciples and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsMetadynamics studies of crystal nucleationRecent advances in QM/MM free energy calculations using reference potentialsAnalytical methods for structural ensembles and dynamics of intrinsically disordered proteinsEquilibrium sampling in biomolecular simulationsGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysEnhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolinFree-energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient samplingDeriving Structural Information from Experimentally Measured Data on Biomolecules.Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channelsComputational Recipe for Efficient Description of Large-Scale Conformational Changes in Biomolecular SystemsPhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Escaping free-energy minima.A self-learning algorithm for biased molecular dynamics.An improved structural characterisation of reduced French bean plastocyanin based on NMR data and local-elevation molecular dynamics simulation.Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering.Exploring binding properties of agonists interacting with a δ-opioid receptor.Cy3-DNA stacking interactions strongly depend on the identity of the terminal basepair.Molecular-dynamics simulations of urea nucleation from aqueous solutionArtificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H.The adaptive biasing force method: everything you always wanted to know but were afraid to askKinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Enhanced sampling techniques in molecular dynamics simulations of biological systems.Multiple replica repulsion technique for efficient conformational sampling of biological systems.Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction.Assessing and refining molecular dynamics simulations of proteins with nuclear magnetic resonance data.Molecular dynamics: survey of methods for simulating the activity of proteins.w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped ConformationsReaction path ensemble of the B-Z-DNA transition: a comprehensive atomistic study.Driven Metadynamics: Reconstructing Equilibrium Free Energies from Driven Adaptive-Bias Simulations.Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulations Guided by a Coarse-Grained ModelExploring the Membrane Potential of Simple Dual-Membrane Systems as Models for Gap-Junction Channels.E9-Im9 colicin DNase-immunity protein biomolecular association in water: a multiple-copy and accelerated molecular dynamics simulation studyComputational methods of studying the binding of toxins from venomous animals to biological ion channels: theory and applications.Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesQM/MM free energy simulations: recent progress and challengesExploration of effective potential landscapes using coarse reverse integration.Perturbations of the straight transmembrane α-helical structure of the amyloid precursor protein affect its processing by γ-secretase.Classical electrostatics for biomolecular simulations.
P2860
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P2860
Local elevation: a method for improving the searching properties of molecular dynamics simulation.
description
1994 nî lūn-bûn
@nan
1994 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1994 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
1994年の論文
@ja
1994年学术文章
@wuu
1994年学术文章
@zh-cn
1994年学术文章
@zh-hans
1994年学术文章
@zh-my
1994年学术文章
@zh-sg
1994年學術文章
@yue
name
Local elevation: a method for ...... molecular dynamics simulation.
@ast
Local elevation: a method for ...... molecular dynamics simulation.
@en
Local elevation: a method for ...... molecular dynamics simulation.
@nl
type
label
Local elevation: a method for ...... molecular dynamics simulation.
@ast
Local elevation: a method for ...... molecular dynamics simulation.
@en
Local elevation: a method for ...... molecular dynamics simulation.
@nl
prefLabel
Local elevation: a method for ...... molecular dynamics simulation.
@ast
Local elevation: a method for ...... molecular dynamics simulation.
@en
Local elevation: a method for ...... molecular dynamics simulation.
@nl
P356
P1476
Local elevation: a method for ...... molecular dynamics simulation
@en
P2093
W F van Gunsteren
P2888
P304
P356
10.1007/BF00124016
P50
P577
1994-12-01T00:00:00Z