Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.
about
An extensible interface for QM/MM molecular dynamics simulations with AMBER.Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactionsInsights into enzyme point mutation effect by molecular simulation: phenylethylamine oxidation catalyzed by monoamine oxidase A.Modeling catalytic promiscuity in the alkaline phosphatase superfamily.Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.A molecular perspective on nonaqueous biocatalysis: contributions from simulation studies.Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.Mechanistic investigation of trimethylamine-N-oxide reduction catalysed by biomimetic molybdenum enzyme models.Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanismsEnzymatic “tricks”: Carboxylate shift and sulfur shift
P2860
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P2860
Computational enzymatic catalysis--clarifying enzymatic mechanisms with the help of computers.
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article científic
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article scientifique
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articol științific
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articolo scientifico
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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
Computational enzymatic cataly ...... ms with the help of computers.
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type
label
Computational enzymatic cataly ...... ms with the help of computers.
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prefLabel
Computational enzymatic cataly ...... ms with the help of computers.
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P2860
P50
P356
P1476
Computational enzymatic cataly ...... ms with the help of computers.
@en
P2860
P304
12431-12441
P356
10.1039/C2CP41180F
P407
P577
2012-08-06T00:00:00Z