A practical guide to modelling enzyme-catalysed reactions.
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A multiscale approach to modelling drug metabolism by membrane-bound cytochrome P450 enzymesIn pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation.Force field independent metal parameters using a nonbonded dummy model.Mechanism of the reactions of alcohols with o-benzynes.How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study.Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.Theoretical study of HOCl-catalyzed keto-enol tautomerization of β-cyclopentanedione in an explicit water environmentQuantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors.Characterization of Paramagnetic Reactive Intermediates: Predicting the NMR Spectra of Iron(IV)-Oxo Complexes by DFT.Mechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase.A QM/MM study of the reaction mechanism of human β-ketoacyl reductase.Alternative Mechanistic Strategy for Enzyme Catalysis in a Ni-Dependent Lactate Racemase (LarA): Intermediate Destabilization by the Cofactor.Lithium Diisopropylamide: Nonequilibrium Kinetics and Lessons Learned about Rate Limitation.Modeling Chemical Reactions by QM/MM Calculations: The Case of the Tautomerization in Fireflies Bioluminescent Systems.Mechanistic insight into the reaction catalysed by bacterial type II dehydroquinasesQM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymesApplication of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanismsIn Silico Studies of Small Molecule Interactions with Enzymes Reveal Aspects of Catalytic FunctionAdaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
P2860
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P2860
A practical guide to modelling enzyme-catalysed reactions.
description
article científic
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article scientifique
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articol științific
@ro
articolo scientifico
@it
artigo científico
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artigo científico
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artigo científico
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artikel ilmiah
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artikull shkencor
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artículo científico
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name
A practical guide to modelling enzyme-catalysed reactions.
@en
A practical guide to modelling enzyme-catalysed reactions.
@nl
type
label
A practical guide to modelling enzyme-catalysed reactions.
@en
A practical guide to modelling enzyme-catalysed reactions.
@nl
prefLabel
A practical guide to modelling enzyme-catalysed reactions.
@en
A practical guide to modelling enzyme-catalysed reactions.
@nl
P2860
P356
P1476
A practical guide to modelling enzyme-catalysed reactions.
@en
P2093
Richard Lonsdale
P2860
P304
P356
10.1039/C2CS15297E
P577
2012-01-26T00:00:00Z