高等学校化学学报 ›› 1989, Vol. 10 ›› Issue (2): 212.

• 研究简报 • 上一篇    下一篇

胰岛素分子主链构象的CNDO/2计算和比较

邵俊1, 吴吉安2, 温元凯3, 李振民4   

  1. 1. 上海科学技术大学化学系;
    2. 中国科学院上海药物研究所;
    3. 中国科学技术大学应用化学系;
    4. 上海铁路局电子计算所
  • 收稿日期:1987-07-14 出版日期:1989-02-24 发布日期:1989-02-24
  • 通讯作者: 邵俊
  • 基金资助:

    国家自然科学基金

The Calculation and Oomparision of the Main Chain of Insulin Molecules by CNDO/2 Method

Shao Jun1, Wu Ji'an2, Wen Yuankai3, Li Zhenmin4   

  1. 1. Shanghai University of Science and Technology, Shanghai;
    2. Shanghai Institute of Materia Madica, Academia, Sinica, Shanghai;
    3. China University of Science and Technology, Hefei;
    4. The Electronic Computer Technical Centre of Shanghai Railway Bureau, Shanghai
  • Received:1987-07-14 Online:1989-02-24 Published:1989-02-24

摘要: 对蛋白质分子进行量子化学计算常采用如下方法:以肽基和残基侧链为基本计算单元,使对蛋白质分子的计算分解成各次单元的计算(图10)。计算时往往根据构象图选择代表点以减少工作量。例如,计算木瓜蛋白酶时,根据其构象图,212个肽基被分为10组,每组中选取1个代表点进行计算。

关键词: 胰岛素, 主链构象, 非肽分割, 电荷分布

Abstract: Considering the importance of the secondary structure of protein, we altered the scheme of the calculation scheme of the main chain of insulin molecules by CNDO/2 method. Using the scheme of the non-peptide cutting we proposed, we calculated and compared the atomic charge distribution of the monomeric molecule Ⅰ and monomeric molecule Ⅱ in insulin's crystal. The results we obtained reflect the efforts of secondary structure of insulin molecule on its main chain's charge distribution.

Key words: Insulin, Conformation of the main chain, Non-peptide cutting, Charge distribution

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