快速确定丙氨酸-α-多肽构象稳定性的新方法  

A New Method for Quick Determining Conformation Stability of Alanine-α-polypeptide

作　　者：王长生[1] 王嘉[1] 杨忠志[1] 

机构地区：[1]辽宁师范大学化学化工学院,大连116029

出　　处：《高等学校化学学报》2005年第3期485-488,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金 (批准号 :2 0 173 0 2 5 );辽宁省教育厅基金 (批准号 :2 0 0 4C0 19)资助 .

摘　　要：使用 B3 LYP/6-3 1 G* 方法优化得到了丙氨酸二肽和三肽分子的 2 3个稳定构象 .定义了丙氨酸多肽中的特殊氢原子 .对构象中与特殊氢原子有关的主要弱相互作用进行了分析 ,提出了一种快速确定多肽构象稳定性的新方法 .确定了相应的弱相互作用参数 .将新方法应用于三肽分子构象相对稳定性的预测 ,得到了满意的结果 .Total 23 conformers of alanine di- and tri-peptide molecules were completely optimized at B3LYP/6-31G* level. The features of the conformers′ structures were analyzed and a new method was proposed based on the density functional theory for determining the conformer′s relative stability of the alanine-α-polypeptide. The parameters of the seven-membered ring O…H interaction, the five-membered ring O…H interaction, and the interaction between two special hydrogen atoms were determined from five conformers of alanine dipeptide. The 17 conformers′ relative energies of the alanine tripeptide were calculated both by the new method and B3LYP/6-31G*. Through comparing the 17 conformers′ relative energies obtained by the new method and B3LYP/6-31G*, it can be concluded that the new method and the interaction parameters are reasonable for the determination of the conformation stability of alanine polypeptides.

关 键 词：特殊氢原子 七元环H…O作用 五元环H…O作用 HH作用 

分 类 号：O641[理学—物理化学]