Reconstructing the density of states by history-dependent metadynamics.
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A kinetic model of trp-cage folding from multiple biased molecular dynamics simulationsMolecular dynamics simulations: advances and applicationsExploring the mechanism of zanamivir resistance in a neuraminidase mutant: a molecular dynamics studyDissociation of minor groove binders from DNA: insights from metadynamics simulations.A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy ProfilesPermeation through the cell membrane of a boron-based β-lactamase inhibitor.Exploring binding properties of agonists interacting with a δ-opioid receptor.Computational ligand-based rational design: Role of conformational sampling and force fields in model development.QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysisMultiple replica repulsion technique for efficient conformational sampling of biological systems.An Analysis of Biomolecular Force Fields for Simulations of Polyglutamine in Solutionλ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy.Understanding in-line probing experiments by modeling cleavage of nonreactive RNA nucleotides.Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.Microscopic Mechanism of Antibiotics Translocation through a Porin.Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimension.Crowding in Cellular Environments at an Atomistic Level from Computer Simulations.Generic coarse-grained model for protein folding and aggregation.Trans-cis switching mechanisms in proline analogues and their relevance for the gating of the 5-HT3 receptor.Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters.Automated placement of interfaces in conformational kinetics calculations using machine learning.First-principles molecular dynamics simulations of condensed-phase V-type nerve agent reaction pathways and energy barriers.Adaptive biasing force method for scalar and vector free energy calculations.Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations.How Acidic Is Carbonic Acid?Optimal updating magnitude in adaptive flat-distribution sampling.Nanoscale Engineering of Designer Cellulosomes.Simple and effective application of the Wang-Landau method for multicanonical molecular dynamics simulation.Determination of conformational free energies of peptides by multidimensional adaptive umbrella sampling.Optimal Langevin modeling of out-of-equilibrium molecular dynamics simulations.Structure optimization and folding mechanisms of off-lattice protein models using statistical temperature molecular dynamics simulation: Statistical temperature annealing.Wang-Landau algorithm for continuous models and joint density of states.From dioxin to dioxin congeners: understanding the differences in hydrophobic aggregation in water and absorption into lipid membranes by means of atomistic simulations.Calculation of free energy landscapes: a histogram reweighted metadynamics approach.Combine umbrella sampling with integrated tempering method for efficient and accurate calculation of free energy changes of complex energy surface.Simulation of structural phase transitions by metadynamicsComputational modeling of ion transport through nanoporesEnhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-AccelerationEquilibrium Free Energies from Nonequilibrium MetadynamicsQM/MM-Methoden für biomolekulare Systeme
P2860
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P2860
Reconstructing the density of states by history-dependent metadynamics.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Reconstructing the density of states by history-dependent metadynamics.
@en
Reconstructing the density of states by history-dependent metadynamics.
@nl
type
label
Reconstructing the density of states by history-dependent metadynamics.
@en
Reconstructing the density of states by history-dependent metadynamics.
@nl
prefLabel
Reconstructing the density of states by history-dependent metadynamics.
@en
Reconstructing the density of states by history-dependent metadynamics.
@nl
P2093
P2860
P1476
Reconstructing the density of states by history-dependent metadynamics.
@en
P2093
Alessandro Laio
Cristian Micheletti
Michele Parrinello
P2860
P304
P356
10.1103/PHYSREVLETT.92.170601
P407
P577
2004-04-29T00:00:00Z
P698
P818
cond-mat/0405296