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CHARMM: the biomolecular simulation programThermophilic proteins: insight and perspective from in silico experimentsDifferential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reactionEffects of Cavities at the Nicotinamide Binding Site of Liver Alcohol Dehydrogenase on Structure, Dynamics and CatalysisThe importance of ensemble averaging in enzyme kineticsMathematical and computational modeling in biology at multiple scalesGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysHow Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseQuantum chemical studies of protein structureMicroscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.Trends in template/fragment-free protein structure predictionModeling and simulation of ion channels.A water-mediated and substrate-assisted catalytic mechanism for Sulfolobus solfataricus DNA polymerase IV.Polymerase-tailored variations in the water-mediated and substrate-assisted mechanism for nucleotidyl transfer: insights from a study of T7 DNA polymerase.Spontaneous proton transfer to a conserved intein residue determines on-pathway protein splicing.Single-molecule enzymatic conformational dynamics: spilling out the product molecules.Residue ionization in LpxC directly observed by 67Zn NMR spectroscopy.Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of the hydrolysis reaction catalyzed by protein arginine deiminase 4.Approximate inclusion of quantum effects in transition path samplingDetermination of the structure form of the fourth ligand of zinc in Acutolysin A using combined quantum mechanical and molecular mechanical simulationCombined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.An extensible interface for QM/MM molecular dynamics simulations with AMBER.Quantum dynamics of complex molecular systemsCatalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship.On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsMapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry.Energy analysis of chemistry for correct insertion by DNA polymerase beta.Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations.Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate DehydrogenaseElectronic structure of neighboring extein residue modulates intein C-terminal cleavage activityMultiple intermediates, diverse conformations, and cooperative conformational changes underlie the catalytic hydride transfer reaction of dihydrofolate reductase.Theoretical insights in enzyme catalysis.Mediation of donor-acceptor distance in an enzymatic methyl transfer reactionSmall temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase.Mechanisms and free energies of enzymatic reactions.Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactionsA new paradigm for electrostatic catalysis of radical reactions in vitamin B12 enzymes.
P2860
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P2860
description
2001 nî lūn-bûn
@nan
2001 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2001 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2001年の論文
@ja
2001年論文
@yue
2001年論文
@zh-hant
2001年論文
@zh-hk
2001年論文
@zh-mo
2001年論文
@zh-tw
2001年论文
@wuu
name
Quantum mechanical methods for enzyme kinetics.
@ast
Quantum mechanical methods for enzyme kinetics.
@en
Quantum mechanical methods for enzyme kinetics.
@nl
type
label
Quantum mechanical methods for enzyme kinetics.
@ast
Quantum mechanical methods for enzyme kinetics.
@en
Quantum mechanical methods for enzyme kinetics.
@nl
prefLabel
Quantum mechanical methods for enzyme kinetics.
@ast
Quantum mechanical methods for enzyme kinetics.
@en
Quantum mechanical methods for enzyme kinetics.
@nl
P1476
Quantum mechanical methods for enzyme kinetics.
@en
P2093
P304
P356
10.1146/ANNUREV.PHYSCHEM.53.091301.150114
P577
2001-10-04T00:00:00Z