Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (05): 444 -448.doi: 10.3866/PKU.WHXB19940514

• ARTICLE • Previous Articles     Next Articles

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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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