High-accuracy computation of reaction barriers in enzymes.
about
Dispelling the effects of a sorceress in enzyme catalysisA computational methodology to screen activities of enzyme variantspH Dependence of Catalysis by Pseudomonas aeruginosa Isochorismate–Pyruvate Lyase: Implications for Transition State Stabilization and the Role of Lysine 42Mathematical and computational modeling in biology at multiple scalesAb Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical AccuracyComputing the Free Energy Barriers for Less by Sampling with a Coarse Reference Potential while Retaining Accuracy of the Target Fine ModelTaking Ockham's razor to enzyme dynamics and catalysis.Understanding the kinetics of spin-forbidden chemical reactions.Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry.Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.Pericyclic reactions catalyzed by chorismate-utilizing enzymes.Characterization of the reaction path and transition states for RNA transphosphorylation models from theory and experiment.Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily.QM/MM free energy simulations: recent progress and challengesBiomolecular simulation and modelling: status, progress and prospects.Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.Perspective: Quantum mechanical methods in biochemistry and biophysics.An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase.Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting SchemesParameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.A practical guide to modelling enzyme-catalysed reactions.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Protein dynamics and enzyme catalysis: the ghost in the machine?Applications of density functional theory to iron-containing molecules of bioinorganic interest.Quantum mechanical modeling: a tool for the understanding of enzyme reactions.Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.Density functional tight binding: values of semi-empirical methods in an ab initio era.Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions.In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB.Introduction. Biomolecular simulation.Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complexAnalysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds.Determinants of reactivity and selectivity in soluble epoxide hydrolase from quantum mechanics/molecular mechanics modeling.Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.Theoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.Probing protein environment in an enzymatic process: All-electron quantum chemical analysis combined with ab initio quantum mechanical/molecular mechanical modeling of chorismate mutase.A computational study of acid catalyzed aerosol reactions of atmospherically relevant epoxides.Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.
P2860
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P2860
High-accuracy computation of reaction barriers in enzymes.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
High-accuracy computation of reaction barriers in enzymes.
@en
High-accuracy computation of reaction barriers in enzymes.
@nl
type
label
High-accuracy computation of reaction barriers in enzymes.
@en
High-accuracy computation of reaction barriers in enzymes.
@nl
prefLabel
High-accuracy computation of reaction barriers in enzymes.
@en
High-accuracy computation of reaction barriers in enzymes.
@nl
P2093
P50
P356
P1476
High-accuracy computation of reaction barriers in enzymes.
@en
P2093
Frederick R Manby
Martin Schütz
Stephan Thiel
P304
P356
10.1002/ANIE.200602711
P407
P50
P577
2006-10-01T00:00:00Z