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A. V. Nemukhin, A. M. Kulakova, S. V. Lushchekina, A. Yu. Ermilov, S. D. Varfolomeev
Modeling
chemical transformations at the active sites of cholinesterases by
quantum-based simulations
Abstract
Significance of the quantum mechanical – molecular mechanical (QM/MM)
method in modeling chemical transformations at the active sites of
cholinesterases is discussed. Diverse versions of the QM/MM approach are
applied to understand molecular mechanisms of the reactivation reaction of the
phosphorylated by the catalytic serine residue butyrylcholinesterase.
Key words:
cholinesterases, phosphorylated BChE, molecular modeling, QM/MM method.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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