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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.
Moscow University Chemistry Bulletin.
2015, Vol. 56, No. 6, P. 343
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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