Computer Modeling of the Mechanisms of Enzymatic Reactions: Lessons From 20 Years of Practice

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.