Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
about
An enzymatic atavist revealed in dual pathways for water activationEvidence for an allosteric mechanism of substrate release from membrane-transporter accessory binding proteinsModeling and simulation of ion channels.Dissociation of minor groove binders from DNA: insights from metadynamics simulations.Discovering chemistry with an ab initio nanoreactor.Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive TrajectoriesEquilibrium sampling for biomolecules under mechanical tensionIntroducing sampling entropy in repository based adaptive umbrella sampling.Effects of side chains in helix nucleation differ from helix propagation.Fast exploration of an optimal path on the multidimensional free energy surfaceCoarse-grained molecular dynamics of tetrameric transmembrane peptide bundles within a lipid bilayer.A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy ProfilesExploring binding properties of agonists interacting with a δ-opioid receptor.Multiscale modeling of biological functions.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 catalysisNonequilibrium candidate Monte Carlo is an efficient tool for equilibrium simulation.Quantum supercharger library: hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics.Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenariosWater at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion.Multiscale methods for computational RNA enzymology.λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy.Characterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations.Determination of free energy profiles by repository based adaptive umbrella sampling: bridging nonequilibrium and quasiequilibrium simulationsProgress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesFighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies.Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach.Computational molecular biology approaches to ligand-target interactions.Molecular motions in drug design: the coming age of the metadynamics method.Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment.Determining energy barriers and selectivities of a multi-pathway system with infrequent metadynamics.Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.The Effect of Pressure on Organic Reactions in Fluids-a New Theoretical Perspective.The structure of chromophore-grafted amyloid-β(12-28) dimers in the gas-phase: FRET-experiment guided modelling.Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.Milestoning without a Reaction CoordinateBeyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistryPredictive Sampling of Rare Conformational Events in Aqueous Solution: Designing a Generalized Orthogonal Space Tempering Method.Paradynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasksGrowing string method with interpolation and optimization in internal coordinates: method and examples.Enhanced sampling of molecular dynamics simulation of peptides and proteins by double coupling to thermal bath.
P2860
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P2860
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
description
2006 nî lūn-bûn
@nan
2006 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@ast
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@en
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@nl
type
label
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@ast
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@en
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@nl
prefLabel
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@ast
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@en
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@nl
P2093
P356
P1476
Metadynamics as a tool for exploring free energy landscapes of chemical reactions.
@en
P2093
Michael L Klein
Preston Moore
Zhiwei Liu
P356
10.1021/AR040198I
P407
P577
2006-02-01T00:00:00Z