University Chemistry ›› 2015, Vol. 30 ›› Issue (2): 44-49.doi: 10.3866/pku.DXHX20150244

• Survey of Chemistry • Previous Articles     Next Articles

Combined Quantum Mechanics and Molecular Mechanics

Xie Hujun1, Lei Qunfang2, Fang Wenjun2   

  1. 1. Department of Applied Chemistry, Zhejiang Gongshang University, Hangzhou 310035, Zhejiang, China;
    2. Department of Chemistry, Zhejiang University, Hangzhou 310027, Zhejiang, China
  • Published:2015-04-25

Abstract:

Combined quantum mechanics and molecular mechanics (QM/MM), which combines the high efficiency of quantum mechanics and the accuracy of molecular mechanics, plays an important role in the study of chemical reactions of condensed matter, biological macromolecular structure and activity. This paper introduces the principle and research progresses of combined QM/MM.

Key words: Combined quantum mechanics and molecular mechanics, Multi-scale model, Enzymatic catalysis, The Nobel prize in chemistry

MSC2000: 

  • O64