中文

Chinese Journal of Nature ›› 2013, Vol. 35 ›› Issue (6): 408-415.

• Brief Introduction of Nobel Prize • Previous Articles     Next Articles

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

PDF

986

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