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An Investigation of the Interaction between Urea and Valine Dipeptide Based on ABEEM/MM Method

Author: ZhaoDan
Tutor: GongLiDong
School: Liaoning Normal University
Course: Physical and chemical
Keywords: Atomic - key electronegativity floating charge molecular force field
CLC: O629.72
Type: Master's thesis
Year: 2008
Downloads: 18
Quote: 0
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Abstract


Yang, the establishment of atomic - key electronegativity equalization floating charge molecular force field (ABEEM/MM) public attention recently. The model can accurately describe molecules in environmental changes electrostatic polarization, in line with a new generation of polarization force field development requirements. This paper applied ABEEM/MM method urea and valine dipeptide interaction, obtained and kind of combination conformation, and corresponding charge distribution and binding energy, the results from the calculation method and calculation results have good consistency. It verified the rationality of the model and the reliability of the parameters. Urea and valine dipeptide interaction, within the system of charge transfer of changed obviously, especially the formation of hydrogen atoms. Due to the formation of different hydrogen bond, the combination between the binding energy have bigger difference. Analysis and calculation results show that the stability of the combination with hydrogen bond types and quantity have direct connection, the number of hydrogen bond, the more the greater the stability of the system. Among them, the formation of hydrogen bond system similar to ring the most stable.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Natural compounds > α-amino acids,peptides, proteins, nucleic acids > Peptide
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