QM/MM

The hybrid QM/MM (quantum mechanics/molecular mechanics) approach is a molecular simulation method that combines the strengths of ab initio QM calculations (accuracy) and MM (speed) approaches, thus allowing for the study of chemical processes in solution and in proteins. The QM/MM approach was introduced in the 1976 paper of Warshel and Levitt.[1] They, along with Martin Karplus, won the 2013 Nobel Prize in Chemistry for "the development of multiscale models for complex chemical systems".[2][3]

  1. ^ Warshel A, Levitt M (May 1976). "Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme". Journal of Molecular Biology. 103 (2): 227–49. doi:10.1016/0022-2836(76)90311-9. PMID 985660.
  2. ^ "The Nobel Prize in Chemistry 2013" (PDF) (Press release). Royal Swedish Academy of Sciences. October 9, 2013. Retrieved October 9, 2013.
  3. ^ Chang K (October 9, 2013). "3 Researchers Win Nobel Prize in Chemistry". New York Times. Retrieved October 9, 2013.