物理化学学报 >> 1993, Vol. 9 >> Issue (05): 581-583.doi: 10.3866/PKU.WHXB19930502

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简化的系统搜索法及其在构象分析中的应用

来鲁华; 许惠娟; 王鹏良; 徐筱杰; 苗振伟; 季爱雪   

  1. 北京大学化学系，北京 100871
  • 收稿日期:1993-04-21 修回日期:1993-05-31 发布日期:1993-10-15
  • 通讯作者: 来鲁华

A Simplified Systematic Search Method and its Application in Peptide Conformational Analysis

Lai Lu-Hua; Xu Hui-Juan; Wang Peng-Liang; Xu Xiao-Jie; Miao Zhen-Wei; Ji Ai-Xue   

  1. Department of Chemistry, Peking University, Beijing 100871
  • Received:1993-04-21 Revised:1993-05-31 Published:1993-10-15
  • Contact: Lai Lu-Hua

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关键词: 多肽构象分析, 系统搜索法, 环肽环化产率

Abstract: A simplified systematic search method for peptide conformational analysis was established, which changes subsequent main chain dihedral angles two by two by an increment of 10 degrees and selects low energy conformations according to energy contour maps. The characteristics of the method is the computational speed. It was applied to the conformational analysis of two linear pentapeptides which can cyclize to give a same product. The lowest energy conformations of both peptides show a turn-like structure. The distance between N_1 atom and C_5 atom correlates well with the cyclization reaction yield.

Key words: Peptide conformational analysis, Systematic search, Peptide cyclization yield