几种环状多肽的几何构型特征及其自组装的理论研究  

Theoretical Study for Cyclo-peptides Geometric Characteristics and Their Assemblies

作　　者：谭宏伟[1] 程玉华[1] 陈光巨[1] 刘若庄[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《高等学校化学学报》2001年第10期1724-1727,共4页Chemical Journal of Chinese Universities

基　　金：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

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 。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.

关 键 词：环多肽 自组装 AM1 几何构型 多肽纳米材料 结构 能量 正则振动模式 

分 类 号：O629.72[理学—有机化学] TB383[理学—化学]