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


  • eng