Quantum chemical modelling in the research of molecular mechanisms of enzymatic catalysis

The advantages and disadvantages of various methods of theoretical modelling of mechanisms of enzymatic reactions based on quantum theory are discussed. Molecular mechanical, quantum mechanical and hybrid approaches are considered. Detailed analysis is performed in relation to a superfamily of enzym...

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Veröffentlicht in:Russian chemical reviews 2012-01, Vol.81 (11), p.1011-1025
Hauptverfasser: Nemukhin, Alexander V, Grigorenko, B L, Lushchekina, S V, Varfolomeev, Sergei D
Format: Artikel
Sprache:eng
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Zusammenfassung:The advantages and disadvantages of various methods of theoretical modelling of mechanisms of enzymatic reactions based on quantum theory are discussed. Molecular mechanical, quantum mechanical and hybrid approaches are considered. Detailed analysis is performed in relation to a superfamily of enzymes, serine hydrolases, which include cholinesterases playing a crucial role in higher nervous activity. As another example, the results of modelling of enzymatic hydrolysis of nucleoside phosphates are considered.
ISSN:0036-021X
1468-4837
DOI:10.1070/RC2012v081n11ABEH004311