高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

侧链间氢键的协同效应对环状多肽自组装的影响

曲雯雯, 谭宏伟, 刘若庄, 陈光巨   

  1. 北京师范大学化学学院, 北京 100875
  • 收稿日期:2006-03-31 修回日期:1900-01-01 出版日期:2007-02-10 发布日期:2007-02-10
  • 通讯作者: 陈光巨

Cooperative Effect of Hydrogen Bonds Between Side Chains on Self-assembly of D,L-α Cyclic Peptide Nanotube

QU Wen-Wen, TAN Hong-Wei, LIU Ruo-Zhuang, CHEN Guang-Ju   

  1. College of Chemistry, Beijing Normal University, Beijing 100875, China
  • Received:2006-03-31 Revised:1900-01-01 Online:2007-02-10 Published:2007-02-10
  • Contact: CHEN Guang-Ju

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被引次数

12

摘要： 运用密度泛函(DFT)B3LYP方法和半经验分子轨道方法AM1对四种环状多肽[-(L-Asn-Ala)4-], [-(L-Asp-Ala)4-], [-(L-Gln-Ala)4-] 和[-(L-Glu-Ala)4-]的单体、平行和反平行二聚体到十聚体进行了理论研究. 结果表明, 四种环状多肽无论以平行还是以反平行的方式聚集, 聚集体中相邻两个环状多肽的侧链之间都能形成氢键. 侧链间氢键的相互作用使得这些环状多肽在组装过程中的结构和能量变化均表现出一定的协同效应, 这种协同效应加强了多肽纳米管的稳定性, 同时对聚集模式的选取起到了决定性作用.

关键词: 自组装, 多肽纳米管, 协同效应, 平行和反平行, 密度泛函理论, 半经验分子轨道方法

Abstract: A series of parallel and antiparallel oligomers of cyclo[-(L-Asn-Ala)4-], cyclo[-(L-Asp-Ala)4-], cyclo[-(L-Gln-Ala)4-] and [-(L-Glu-Ala)4-] were investigated by using density functional me-thods B3LYP and semiempirical molecular orbital method AM1. The results of this study indicate that when these cyclic peptides self-assemble as either parallel or antiparallel stacking modes, hydrogen bonds could be formed between side chains of Asn, Asp, Gln and Glu. Significantly, the interactions between side-chain hydrogen bonds result in the cooperative effect of the assembly energetics, which facilitates the cyclic peptides to form stable nanotubes and have the most dominant effect on determining the preference for parallel vs. antiparallel stacking.

Key words: Self-assembly, Cyclic peptide nanotube, Cooperative effect, Parallel and antiparallel, DFT, AM1

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