| 特殊氢原子与丙氨酸二肽构象稳定性的理论研究 |
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| 引用本文： | 王嘉,王长生.特殊氢原子与丙氨酸二肽构象稳定性的理论研究[J].辽宁师范大学学报(自然科学版),2004,27(3):320-323. |
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| 作者姓名： | 王嘉 王长生 |
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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(20173025)，辽宁省科学技术基金资助项目(2001102071) |
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| 摘 要： | 使用B3LYP／6-31G^*方法，优化得到了丙氨酸二肽分子的6个稳定构象，从特殊氢原子之间的相互作用及其所形成氢键环和五元环的结构特点，探讨了影响二肽构象稳定性的因素，并估算了相关弱相互作用的能量。
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| 关 键 词： | 氢原子 二肽 构象稳定性 B3LYP 弱相互作用 丙氨酸 氢键 分子 |
| 文章编号： | 1000-1735(2004)03-0320-04 |
| 修稿时间： | 2004年5月20日 |
Theoretical Study on the Relationship between the Special Hydrogen Atoms and the Conformation Stability of Alanine Dipeptide |
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| WANG Jia,WANG Chang-sheng.Theoretical Study on the Relationship between the Special Hydrogen Atoms and the Conformation Stability of Alanine Dipeptide[J].Journal of Liaoning Normal University(Natural Science Edition),2004,27(3):320-323. |
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| Authors: | WANG Jia WANG Chang-sheng |
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| Abstract: | Six optimal structures of alanine dipeptide CH_3CONHCH(CH_3)CONHCH_3 were obtained using the density functional theory at B3LYP/6-31G~* level. Three main factors influencing the conformation stability were found. These are the interactions between the special hydrogen atoms, the interactions in the 5-membered ring, and the interactions in the hydrogen bond ring. The values of these three interactions were estimated and discussed. |
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| Keywords: | dipeptide special hydrogen atoms 5-membered ring hydrogen bond ring |
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