物理化学学报 >> 1991, Vol. 7 >> Issue (03): 257-259.doi: 10.3866/PKU.WHXB19910301

通讯    下一篇

蛋白质的电子结构与活性关系——理论与计算方法

叶元杰   

  1. 北京大学化学系，北京 100871
  • 收稿日期:1990-12-04 修回日期:1991-02-04 发布日期:1991-06-15
  • 通讯作者: 叶元杰

On The Relationship Between the Electronic Structures and the Activities of Proteins——Theory and Calculation Method

Ye Yuan-Jie   

  1. Department of Chemistry, Peking University, Beijing 100871
  • Received:1990-12-04 Revised:1991-02-04 Published:1991-06-15
  • Contact: Ye Yuan-Jie

PDF

2485

赞

关键词: 蛋白质, 电子结构与活性, 活性轨道, 胰岛素

Abstract: The Eigenequation is derived by the linear combination of unit orbitals approximation to calculate a protein entirely. The extended negative factor counting theorem is proved to solve above eigenequation. The concept of the "active orbitals" is introduced to analyse the calculated results. A series of insulins was calculated as the first application example of the theory and method.

Key words: Proteins, Electronic structures and activities, Active orbitals, Insulin