Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (3): 485.

• Articles • Previous Articles     Next Articles

A New Method for Quick Determining Conformation Stability of Alanine-α-polypeptide

Wang Chang-Sheng, Wang Jia, Yang Zhong-Zhi   

  1. College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China
  • Received:2004-06-08 Online:2005-03-10 Published:2005-03-10

Abstract: Total 23 conformers of alanine di-and tri-peptide molecules were completely optimized at B3LYP/6-31G* level. The features of the conformer's structures were analyzed and a new method was proposed based on the density functional theory for determining the conformer's relative stability of the alanine-α-polypeptide. The parameters of the seven-membered ring O…H interaction, the five-membered ring O…H interaction, and the interaction between two special hydrogen atoms were determined from five conformers of alanine dipeptide. The 17 conformer's relative energies of the alanine tripeptide were calculated both by the new method and B3LYP/6-31G*. Through comparing the 17 conformer's relative energies obtained by the new method and B3LYP/6-31G*, it can be concluded that the new method and the interaction parameters are reasonable for the determination of the conformation stability of alanine polypeptides.

Key words: Special hydrogen atom, Seven-membered ring O…H interaction, Five-membered ring O…H interaction, Interaction between two special hydrogen atoms

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