Theoretical Study on the Hydrogen Bond Strength in Polypeptide Molecules

Abstract

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

CLC Number:

O641

TrendMD:

WANG Chang-Sheng, QI Xue-Jie, MA Ying-Ge, YANG Zhong-Zhi. Theoretical Study on the Hydrogen Bond Strength in Polypeptide Molecules[J]. Chem. J. Chinese Universities, 2004, 25(6): 1111.

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Theoretical Study on the Hydrogen Bond Strength in Polypeptide Molecules

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