量子力学和分子力学组合方法

doi:10.3866/pku.DXHX20150244

摘要/Abstract

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.

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:

谢湖均, 雷群芳, 方文军. 量子力学和分子力学组合方法[J]. 大学化学, 2015, 30(2): 44-49.

Xie Hujun, Lei Qunfang, Fang Wenjun. Combined Quantum Mechanics and Molecular Mechanics[J]. University Chemistry, 2015, 30(2): 44-49.

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