自然杂志 ›› 2013, Vol. 35 ›› Issue (6): 408-415.

所属专题： 诺贝尔化学奖简介文章

• 诺贝尔奖简介 • 上一篇    下一篇

计算机分子模拟——2013年诺贝尔化学奖简介

唐赟① 李卫华② 盛亚运③   

  1. ①教授，②副教授，③硕士研究生，华东理工大学药学院，上海市新药设计重点实验室，上海 200237
  • 收稿日期:2013-11-18 修回日期:2013-12-05 出版日期:2013-12-25 发布日期:2013-12-25

Computer molecular modeling: A brief introduction to the Nobel Prize in Chemistry 2013

TANG Yun①, LI Wei-hua②, SHENG Ya-yun③   

  1. ①Professor, ②Associate Professor, ③Master Candidate, Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China
  • Received:2013-11-18 Revised:2013-12-05 Online:2013-12-25 Published:2013-12-25

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摘要： 计算机分子模拟技术的发展至今已有半个世纪的历史，现被广泛应用于解决各种复杂化学和生物学问题，比如药物设计和材料设计。2013 年诺贝尔化学奖授予给卡普拉斯、莱维特和瓦谢尔三位美国科学家，以表彰他们在“发展多尺度模型研究复杂化学体系”上的贡献。这次授奖表明，对于今天的化学家来说，计算机分子模拟已和试管实验同等重要，理论和实践要密切合作才能解决复杂问题。笔者主要介绍计算机分子模拟技术的基本概念、发展简史，以及主要应用领域，并对此技术的未来发展做了展望。

关键词: 分子模拟, 量子力学/分子力学杂合方法, 酶催化反应, 药物设计

Abstract: Computer molecular modeling has been widely used in solving complex chemical and biological problems, such as drug design and materials design, since it was developed 50 years ago. The Nobel Prize in Chemistry 2013 was awarded to Martin Karplus, Michael Levitt and Arieh Warshel for developing the multiscale models of complex chemical systems, which demonstrated that for today chemical experiment on computers is the same important as that on test tubes, and theory and practice should cross-fertilize each other to solve complex problems. In this article, we briefly reviewed the basic concept, history of methodological development, and applications of computer molecular modeling. A future perspective was also provided.

Key words: molecular modeling, quantum mechanics/molecular mechanics (QM/MM), enzymatic reaction, drug design

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