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利用从头算方法探索蛋白质模型分子——丙氨酸二肽在氯仿溶剂环境下的二级结构布居特征.借助对分子结构敏感的振动探针(酰胺振动吸收带)的光谱表象,寻求振动光谱参数与分子结构之间的联系.研究结果表明,丙氨酸二肽分子倾向于形成β折叠、PPⅡ、C7eq和C5等构型.简正模式分析结果表明分子内酰胺振动带对分子骨架变化十分敏感,因此可以将酰胺振动吸收带作为结构探针研究蛋白质分子的二级结构信息.
The ab initio method was used to explore the secondary structure of the protein model molecule-alanine dipeptide in a chloroform solvent environment. The vibrational spectra of the vibrational probe (amide vibrational absorption band) sensitive to the molecular structure were sought Parameters and molecular structure.The results show that the alanine dipeptide molecules tend to form β-sheet, PPⅡ, C7eq and C5 and other configurations.The results of the normal mode analysis show that the molecular vibration of the lactam band on the molecular skeleton is very Therefore, the amide vibrational absorption band can be used as a structural probe to study the secondary structure information of protein molecules.