高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (10): 1724.

• 研究论文 • 上一篇    下一篇

几种环状多肽的几何构型特征及其自组装的理论研究

谭宏伟, 程玉华, 陈光巨, 刘若庄   

  1. 北京师范大学化学系, 北京 100875
  • 收稿日期:2000-09-25 出版日期:2001-10-24 发布日期:2001-10-24
  • 通讯作者: 陈光巨(1957年出生),男,博士,教授,从事理论化学研究.E-mail:gjchen@bnu.edu.cn E-mail:gjchen@bnu.edu.cn
  • 基金资助:

    国家自然科学基金重大项目(批准号:29992590-1);国家重点基础研究发展规划项目(批准号:G2000078100);教育部留学回国人员科研启动基金;高等学校骨干教师计划资助

Theoretical Study for Cyclo-peptides Geometric Characteristics and Their Assemblies

TAN Hong-Wei, CHENG Yu-Hua, CHEN Guang-Ju, LIU Ruo-Zhuang   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875, China
  • Received:2000-09-25 Online:2001-10-24 Published:2001-10-24

PDF (PC)

被引次数

5

摘要： 运用半经验分子轨道AM1方法优化了6种环状多肽的结构,并进行了振动分析的确认.通过对它们的能量、结构特征和正则振动模式的分析研究,揭示了这类分子具有能够进行自组装过程的结构特征,详细讨论了取代基对结构和自组装过程的影响.

关键词: 环多肽, 自组装, AM1

Abstract: The structures of six cyclo-peptides([-(D-Ala-Gln4], [-(D-Val-Gln4], [-(D-Leu-Gln4], [-(D-Phe-Gln4], [-(D-Leu-Trp4], [(D-Ala-Phe-(D-Ala-Val)2]) were completely optimized by using semi-empirical molecular orbital method AM1 and affirmed by using vibrational analysis. The structural characteristics of these molecules for self-assembly were revealed. The influences of the substituent on the moleculars structure and self-assembly process were discussed in detail. The computational results show that all the six cyclo-peptides can form dislike conformations despite of their varied side chains, and we can further predict that the any other cyclic octapeptide composed of alternating D- and L- amino acids can also form a disklike structure and self-assembly to nanotube.

Key words: Cyclopeptide, Selfassembly, AM1

中图分类号: 

TrendMD: