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丙氨酸二肽在甲醇溶剂中的结构研究

he structure of alanine dipeptide in methanol solvent

中文摘要英文摘要

为了深化对溶液相中蛋白质空间构型及折叠机制的理解,预测蛋白质分子二级结构信息,本文利用量子化学计算方法,在B3LYP/6-31+G(d)水平上探索处于不同二级结构的蛋白质模型分子-丙氨酸二肽在甲醇溶剂环境中的体系能量分布特点。研究结果表明,在甲醇溶剂中,丙氨酸二肽分子倾向于形成α、α′、αR、C5、PPⅡ、C7eq、β和L等构型,其相对稳定性依次降低。其中,当分子处于Φ/Ψ=-80 /-20 结构时,体系具有最低能量值,分子最为稳定;而处于Φ/Ψ=0 /180 结构时,体系能量最高,分子相对较不稳定。

b initio calculations were performed on the model peptide compound-alanine dipeptide using PCM model at B3LYP/6-31+G(d) level. The characteristics of the potential energy for different conformers in methanol was revealed, and therefore brought us a better understanding about the spatial configuration and folding mechanism of protein in solution phase. The results show that alanine dipeptide tends to form eight kinds of configuration, and their relative stability is α>α′>αR>C5>PPⅡ>C7eq>β>αL. The system has the lowest energy when the backbone dihedral is at Φ/Ψ=-80 /-20 , while the system has the highest energy when the backbone dihedral is at Φ/Ψ=0 /180 , and the molecule is relatively unstable.

蔡开聪、杜芬芬

生物化学生物物理学分子生物学

物理化学从头算丙氨酸二肽甲醇溶剂二级结构

Physical chemistryAb initio calculationAlanine dipeptideMethanolSecondary structure

蔡开聪,杜芬芬.丙氨酸二肽在甲醇溶剂中的结构研究[EB/OL].(2014-06-06)[2025-08-23].http://www.paper.edu.cn/releasepaper/content/201406-117.点此复制

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