物理化学学报 >> 1994, Vol. 10 >> Issue (05): 444-448.doi: 10.3866/PKU.WHXB19940514

研究论文 上一篇    下一篇

模拟退火方法研究线性肽构象与环化的关系

邓巧临, 来鲁华, 韩玉真, 苗振伟, 季爱雪, 徐筱杰   

  1. 北京大学化学系，北京 100871
  • 收稿日期:1992-04-06 修回日期:1993-06-21 发布日期:1994-05-15
  • 通讯作者: 徐筱杰

Application of Simulated Annealing: Study on Relationship between Conformation of Linear Peptides and Their Cyclization Yields

Deng Qiao-Lin, Lai Lu-Hua, Han Yu-Zhen, Miao Zhen-Wei, Ji Ai-Xue, Xu Xiao-Jie   

  1. Department of Chemistry, Peking University, Beijing 100871
  • Received:1992-04-06 Revised:1993-06-21 Published:1994-05-15
  • Contact: Xu Xiao-Jie

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摘要：

采用蒙特卡罗模拟退火方法对一系列线性五肽进行了构象分析，探索了线性肽的优势构象与其环化产率之间的关系．构象分析所得到的预测结果与实验结果吻合．

关键词: 蒙特卡罗模拟退火, 构象分析, 优势构象, 环化

Abstract:

Simulated armealing is a promising new method for conformational analysis of flexible molecules. It differentiates from the conventional molecular mechanics optimization in that it not only accepts the changes that the energy decreases, but also accepts some uphin changes. so it is possible to make transitions out of the local minima and reach the global minimum of the system. The program SAPEP has been made using ECEPP/2 force field for conformational analysis of peptides. A set of linear peptides which was cyclized into the same cyclopentapeptide was analysed using SAPEP in order to explore the relationship between the conformation and yield of cyclization. The results show that relationship exists between the conformation and yield.

Key words: Monte-Carlo simulated annealing, Conformational analysis, Favorable conformation, Cyclization