文献类型：期刊文献

中文题名：计算机分子模拟——2013年诺贝尔化学奖简介

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

作者：唐赟[1];李卫华[1];盛亚运[1]

机构：[1]华东理工大学药学院上海市新药设计重点实验室,教授上海200237

年份：2013

卷号：35

期号：6

起止页码：408

中文期刊名：自然杂志

外文期刊名：Chinese Journal of Nature

收录：CSTPCD;;北大核心:【北大核心2011】；

语种：中文

中文关键词：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

外文关键词：molecular modeling, quantum mechanics/molecular mechanics （QM/MM）, enzymatic reaction, drug design

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。
Computer molecular modeling has been widely used design and materials design, since it was developed 50 years ago. in solving complex chemical and biological problems, such as drug 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.