| 几种环状多肽的几何构型特征及其自组装的理论研究 |
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| 引用本文： | 谭宏伟,程玉华,陈光巨,刘若庄. 几种环状多肽的几何构型特征及其自组装的理论研究[J]. 高等学校化学学报, 2001, 22(10): 1724-1727 |
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| 作者姓名： | 谭宏伟 程玉华 陈光巨 刘若庄 |
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| 作者单位： | 北京师范大学化学系, 北京 100875 |
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| 基金项目： | 国家自然科学基金重大项目 (批准号 :2 9992 5 90 -1)，国家重点基础研究发展规划项目 (批准号 :G2 0 0 0 0 7810 0 )，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 |
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| 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.
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| 关 键 词： | 环多肽 自组装 AM1 |
| 文章编号： | 0251-0790(2001)10-1724-04 |
| 收稿时间： | 2000-09-25 |
Theoretical Study for Cyclo-peptides Geometric Characteristics and Their Assemblies |
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| TAN Hong-Wei,CHENG Yu-Hua,CHEN Guang-Ju,LIU Ruo-Zhuang. Theoretical Study for Cyclo-peptides Geometric Characteristics and Their Assemblies[J]. Chemical Research In Chinese Universities, 2001, 22(10): 1724-1727 |
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| Authors: | TAN Hong-Wei CHENG Yu-Hua CHEN Guang-Ju LIU Ruo-Zhuang |
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| Affiliation: | Department of Chemistry, Beijing Normal University, Beijing 100875, China |
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| Abstract: | The structures of six cyclo|peptides([_(%D%_Ala_Gln)-4_], [_(%D%_Val_Gln)-4_], {[_(%D%_Leu_Gln)-4_]}, {[_(%D%_Phe_Gln)-4_]}, [_(%D%_Leu_Trp)-4], [(%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. |
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| Keywords: | Cyclo|peptide Self|assembly AM1 |
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