| 丙氨酸甘氨酸混合三、四肽构象稳定性的快速预测 |
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| 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. |
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| 作者姓名： | 王长生 鹿秋梅 |
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| 作者单位： | 辽宁师范大学,化学化工学院,辽宁,大连,116029 |
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| 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） |
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| 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.
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| 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 |
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| 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. |
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| Authors: | WANG Chang-sheng LU Qiu-mei |
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| Institution: | School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China |
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| 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. |
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