大学化学 >> 2015, Vol. 30 >> Issue (2): 44-49.doi: 10.3866/pku.DXHX20150244

知识介绍 上一篇    下一篇

量子力学和分子力学组合方法

谢湖均1, 雷群芳2, 方文军2   

  1. 1. 浙江工商大学应用化学系 浙江杭州 310035;
    2. 浙江大学化学系 浙江杭州 310027
  • 发布日期:2015-04-25
  • 通讯作者: 谢湖均 E-mail:hujunxie@gmail.com

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

摘要:

量子力学和分子力学(QM/MM)组合方法结合了量子力学的精确性和分子力学的高效性,在研究凝聚态中的化学反应及生物大分子的结构和活性等方面发挥着重要作用.本文主要介绍了QM/MM组合方法的基本原理及国内外有关QM/MM组合方法的研究进展.

关键词: QM/MM组合方法, 多尺度模型, 酶催化, 诺贝尔化学奖

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