Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.


Journal Article

Determining the free energies and mechanisms of chemical reactions in solution and enzymes is a major challenge. For such complex reaction processes, combined quantum mechanics/molecular mechanics (QM/MM) method is the most effective simulation method to provide an accurate and efficient theoretical description of the molecular system. The computational costs of ab initio QM methods, however, have limited the application of ab initio QM/MM methods. Recent advances in ab initio QM/MM methods allowed the accurate simulation of the free energies for reactions in solution and in enzymes and thus paved the way for broader application of the ab initio QM/MM methods. We review here the theoretical developments and applications of the ab initio QM/MM methods, focusing on the determination of reaction path and the free energies of the reaction processes in solution and enzymes.

Full Text

Duke Authors

Cited Authors

  • Hu, H; Yang, W

Published Date

  • March 2009

Published In

Volume / Issue

  • 898 / 1-3

Start / End Page

  • 17 - 30

PubMed ID

  • 24146439

Pubmed Central ID

  • 24146439

International Standard Serial Number (ISSN)

  • 0166-1280

Digital Object Identifier (DOI)

  • 10.1016/j.theochem.2008.12.025


  • eng