高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (6): 1111.

• 研究论文 • 上一篇    下一篇

多肽中氢键强度的理论研究

王长生, 齐学洁, 马英格, 杨忠志   

  1. 辽宁师范大学化学系, 大连 116029
  • 收稿日期:2003-06-03 出版日期:2004-06-24 发布日期:2004-06-24
  • 通讯作者: 王长生(1963年出生),男,博士,教授,博士生导师,从事理论化学研究.E-mail:chwangcs2003@yahoo.com.cn E-mail:chwangcs2003@yahoo.com.cn
  • 基金资助:

    国家自然科学基金(批准号:20173025);辽宁省教育厅基金(批准号:202122026)资助

Theoretical Study on the Hydrogen Bond Strength in Polypeptide Molecules

WANG Chang-Sheng, QI Xue-Jie, MA Ying-Ge, YANG Zhong-Zhi   

  1. Department of Chemistry, Liaoning Noarmal University, Dalian 116029, China
  • Received:2003-06-03 Online:2004-06-24 Published:2004-06-24

PDF (PC)

被引次数

45

摘要： 用B3LYP/6-31G*法优化了多肽分子的几何构型,计算了各个构型的电荷分布和氢键酸度,进而对多肽分子中的氢键强度进行了研究.结果表明,多肽分子中氢键的强度同时取决于形成氢键的H…O原子间距R和N—H…O之间的键角β;多肽分子倾向于形成R值小、β值大的大环氢键.310螺旋结构的多肽分子中的氢键具有协同效应,分子越大,分子中氢键越多,氢键的协同效应越强.

关键词: 氢键, 氢键酸度, 多肽, 氢键的协同效应

Abstract: The geometrical structures of tetrapeptide,and octapeptide complexes were optimized with B3LYP method. The hydrogen bond strength was studied by using the hydrogen bond acidity. It was concluded that the hydrogen bond has a the biggest hydrogen bond strength in peptide molecules if it has the smallest H…O distance and the largest N—H…O angle. It is intrinsic for the polypeptide to form the hydrogen bond,which has a smaller distance of H…O,a larger angle of N—H…O,and a bigger membered ring. There does exist the cooperativity among the hydrogen bonds in the 310 helix structure of peptides. The more the numbers of the hydrogen bonds in the helix structure,the stronger each hydrogen bond is.

Key words: Hydrogen bond, Hydrogen bond acidity, Polypeptide molecule, Hydrogen bond cooperativity

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