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丙氨酸甘氨酸混合三、四肽构象稳定性的快速预测
引用本文:王长生,鹿秋梅. 丙氨酸甘氨酸混合三、四肽构象稳定性的快速预测[J]. 辽宁师范大学学报(自然科学版), 2007, 30(1): 84-86
作者姓名:王长生  鹿秋梅
作者单位:辽宁师范大学,化学化工学院,辽宁,大连,116029;辽宁师范大学,化学化工学院,辽宁,大连,116029
基金项目: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:使用特殊氢方法预测丙氨酸甘氨酸混合三肽和四肽分子共111个构象的相对稳定性,并与B3LYP/6-31G^*方法的相对能量比较,得到了满意的结果.在所有111个构象中,特殊氢方法相对能量与B3LYP/6-31G^*方法相对能量偏差绝对值大于2.0 kcal/mol的只有3个,偏差在1.0~2.0 kcal/mol之间的有18个,其余均小于1.0 kcal/mol.本文结果表明特殊氢原子在决定多肽构象稳定性方面的内秉重要性.

关 键 词:特殊氢原子  H…O作用  HH作用
文章编号:1000-1735(2007)01-0084-03
修稿时间:2006-09-08

Quick prediction of the conformation stability of Alanine-glycine tri-and tetra-peptide
WANG Chang-sheng,LU Qiu-mei. Quick prediction of the conformation stability of Alanine-glycine tri-and tetra-peptide[J]. Journal of Liaoning Normal University(Natural Science Edition), 2007, 30(1): 84-86
Authors:WANG Chang-sheng  LU Qiu-mei
Affiliation:School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China
Abstract:The relative stability of total 111 conformers of Alanine-glycine tri-and tetra-peptide was estimated by the special hydrogen method and by B3LYP/6-31G* method.Compared with B3LYP/6-31G* relative energies,it can be concluded that the special hydrogen method is also a good one for predicting the conformation stability of mixed alanine-glycine peptide.In the total 111 conformers,there were only 3 conformers with deviation smaller than 2.0 kcal/mol and 18 conformers with deviation between 1.0 and 2.0 kal/mol.The population of the conformations with deviation smaller than 1.0 kal/mol was 81.1%.This work further demonstrates that the special atom plays an important role in determining the conformation stability of polypeptide and the special hydrogen method and parameters are reasonable.
Keywords:
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