Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.
Journal Article (Review;Journal Article)
Combined quantum mechanics/molecular mechanics (QM/MM) 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 QM/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.
Full Text
Duke Authors
Cited Authors
- Hu, H; Yang, W
Published Date
- January 2008
Published In
Volume / Issue
- 59 /
Start / End Page
- 573 - 601
PubMed ID
- 18393679
Pubmed Central ID
- PMC3727228
Electronic International Standard Serial Number (EISSN)
- 1545-1593
International Standard Serial Number (ISSN)
- 0066-426X
Digital Object Identifier (DOI)
- 10.1146/annurev.physchem.59.032607.093618
Language
- eng