丙氨酸-α-五肽构象稳定性的快速预测  

Quick predicting of the conformation stability of alanine-α-pentapeptide

作　　者：王长生[1] 高飞[1] 王潇伟[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《辽宁师范大学学报（自然科学版）》2007年第1期68-69,共2页Journal of Liaoning Normal University:Natural Science Edition

基　　金：国家自然科学基金资助项目(20573049);辽宁省教育厅基金资助项目(2004C019)

摘　　要：定义了丙氨酸-α-多肽中的特殊氢原子,对构象中与特殊氢原子有关的主要非键作用进行分析,提出使用与特殊氢原子有关的主要非键作用预测多肽构象稳定性,并将之称为特殊氢方法.基于丙氨酸-α-二肽和三肽分子共12个构象,我们确定了与特殊氢原子有关的7个非键作用参数.利用特殊氢方法定量预测丙氨酸-α-五肽分子65个低能构象的相对稳定性,与B3LYP/6-31G*方法比较,得到了满意的结果.The special hydrogen atom was defined and the special hydrogen method was then proposed to predict the conformer＇s stability of the alanine -α- polypeptide. The parameters were determined with five conformers of dipeptide and seven conformers of tripeptide. The relative energies of the 65 conformers of the alanine -α-pentapeptide molecule were then calculated by the special hydrogen method. Comparing with the relative energies of the alanine -α-pentapeptide conformers obtained by B3LYP/6-31G ＊ method, it can be concluded that the special hydrogen method is quite reasonable for prediction of the conformation stability of alanine -α-pentapeptides.

关 键 词：特殊氢原子 丙氨酸-α-五肽 多肽构象 

分 类 号：O641.121[理学—物理化学]