Pseudobond ab initio QM/MM approach and its applications to enzyme reactions

被引：1
|
作者：
Yingkai Zhang
机构：
[1] New York University,Department of Chemistry
来源：
Theoretical Chemistry Accounts | 2006年 / 116卷
关键词：
Ab initio QM/MM methods; Density function theory (DFT); QM/MM interactions; Free energy; Enzyme reaction; Transition state;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
This perspective article mainly focuses on the development and applications of a pseudobond ab initio QM/MM approach to study enzyme reactions. The following aspects of methodology development are discussed: the approaches for the QM/MM covalent boundary problem, an efficient iterative optimization procedure, the methods to determine enzyme reaction paths, and the approaches to calculate free energy change in enzyme reactions. Several applications are described to illustrate the capability of the methods. Finally, future directions are discussed.
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页码：43 / 50
页数：7
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