期刊
ANNUAL REVIEW OF PHYSICAL CHEMISTRY
卷 59, 期 -, 页码 573-601出版社
ANNUAL REVIEWS
DOI: 10.1146/annurev.physchem.59.032607.093618
关键词
enzyme catalysis; solution reaction; enzyme proficiency; multiscale method; potential of mean force; QA/MM
资金
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM061870] Funding Source: NIH RePORTER
- NIGMS NIH HHS [R01 GM061870-09, R01 GM061870] Funding Source: Medline
Combined quantum mechanics/molecular mechanics (QM/AW) methods provide an accurate and efficient energetic description of complex chemical and biological systems, leading to significant advances in the understanding of chemical reactions in solution and in enzymes. Here we review progress in QA/MM methodology and applications, focusing on ab initio QM-based approaches. Ab initio QM/MM methods capitalize on the accuracy and reliability of the associated quantum-mechanical approaches, however, at a much higher computational cost compared with semiempirical quantum-mechanical approaches. Thus reaction-path and activation free-energy calculations based on ab initio QM/MM methods encounter unique challenges in simulation timescales and phase-space sampling. This review features recent developments overcoming these challenges and enabling accurate free-energy determination for reaction processes in solution and in enzymes, along with applications.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据