特殊氢原子与丙氨酸二肽构象稳定性的理论研究  

Theoretical Study on the Relationship between the Special Hydrogen Atoms and the Conformation Stability of Alanine Dipeptide

作　　者：王嘉[1] 王长生[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）》2004年第3期320-323,共4页Journal of Liaoning Normal University:Natural Science Edition

基　　金：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)

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.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.

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 

分 类 号：O562[理学—原子与分子物理] Q516[理学—物理]