A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.
about
The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysDissociation of minor groove binders from DNA: insights from metadynamics simulations.Computational Recipe for Efficient Description of Large-Scale Conformational Changes in Biomolecular SystemsThermodynamics of Deca-alanine Folding in Water.Computing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine ModelArtificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H.Conformational Changes of the Clamp of the Protein Translocation ATPase SecAProtonation of Glu(135) Facilitates the Outward-to-Inward Structural Transition of Fucose TransporterThe Competing Mechanisms of Phosphate Monoester Dianion HydrolysisGauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Reaction path ensemble of the B-Z-DNA transition: a comprehensive atomistic study.Hidden Conformation Events in DNA Base Extrusions: A Generalized Ensemble Path Optimization and Equilibrium Simulation Study.Conformations and free energy landscapes of polyproline peptides.Classical electrostatics for biomolecular simulations.Unraveling the reaction mechanisms governing methanol-to-olefins catalysis by theory and experiment.Aqueous production of oxygen atoms from hydroxyl radicals.Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics.Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K.The lubricating role of water in the shuttling of rotaxanesPredictive Sampling of Rare Conformational Events in Aqueous Solution: Designing a Generalized Orthogonal Space Tempering Method.Comparison of free energy surfaces calculations from ab initio molecular dynamic simulations at the example of two transition metal catalyzed reactions.A classical molecular dynamics investigation of the free energy and structure of short polyproline conformers.Ab initio metadynamics simulations of oxygen/ligand interactions in organoaluminum clusters.Investigating rare events with nonequilibrium work measurements. II. Transition and reaction rates.Polymorphic phase transition mechanism of compressed coesite.On-the-fly reconstruction of free-energy profiles using logarithmic mean-force dynamics.Solvation dynamics and energetics of intramolecular hydride transfer reactions in biomass conversion.Methanol synthesis on ZnO(0001¯). IV. Reaction mechanisms and electronic structure.Insights into the Cr(III) catalyzed isomerization mechanism of glucose to fructose in the presence of water using ab initio molecular dynamics.Importance of an Orchestrate Participation of Each Individual Residue Present at a Catalytic Site.Quantum Chemical Analyses of BH4- and BH3 OH- Hydride Transfers to CO2 in Aqueous Solution with Potentials of Mean Force.Calculating transition rates from durations of transition paths.Free-Energy Landscape and Proton Transfer Pathways in Oxidative Deamination by Methylamine Dehydrogenase.Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics.Hydroxyl radicals in ice: insights into local structure and dynamics.The reaction mechanism of polyalcohol dehydration in hot pressurized water.Nudged-elastic band used to find reaction coordinates based on the free energy.Ab initio nonequilibrium molecular dynamics in the solid superionic conductor LiBH4.
P2860
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P2860
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh-hant
name
A recipe for the computation o ...... y path of concerted reactions.
@en
A recipe for the computation o ...... y path of concerted reactions.
@nl
type
label
A recipe for the computation o ...... y path of concerted reactions.
@en
A recipe for the computation o ...... y path of concerted reactions.
@nl
prefLabel
A recipe for the computation o ...... y path of concerted reactions.
@en
A recipe for the computation o ...... y path of concerted reactions.
@nl
P356
P1476
A recipe for the computation o ...... y path of concerted reactions.
@en
P2093
Michael L Klein
Michele Parrinello
P304
P356
10.1021/JP045571I
P407
P577
2005-04-01T00:00:00Z