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

期刊论文
发表日期：

2024年4月1日

查看全文

M. G. Khrenova,
T. I. Mulashkina,
A. M. Kulakova,
I. V. Polyakov,
A. V. Nemukhin

摘要

Abstract

The combined quantum mechanics/molecular mechanics method is most often used to describe the molecular mechanisms of enzymatic reactions. The review discusses the main methodological issues, gives practical recommendations, and also illustrates the progress of the method over the past 20 years using an important example of the reaction of guanosine triphosphate hydrolysis by a protein complex.