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Khrenova M. G., Mulashkina T. I., Kulakova A. M., Polyakov
I. V., Nemukhin A. V.
Computer
modeling of the mechanisms of enzymatic reactions: lessons from 20 years of practice
Abstract
Abstract. Combined quantum mechanics /
molecular mechanics method is usually utilized to study enzymatic reactions.
The review discusses the main methodological issues of this method, provides
practical recommendations, and illustrates the development of the method over
the past 20 years using a practically important example of the reaction of
guanosine triphosphate hydrolysis by a protein complexes.
Key words: QM/MM, mechanisms of reactions, enzymatic reaction, protein complex,
molecular modeling
Copyright (C) Chemistry Dept., Moscow State University, 2002
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