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

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.