Journal of Chemistry

Journal of Chemistry / 2012 / Article

Open Access

Volume 9 |Article ID 295846 | https://doi.org/10.1155/2012/295846

Mohammad T. Baei, S. Zahra Sayyad-Alangi, "Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study", Journal of Chemistry, vol. 9, Article ID 295846, 7 pages, 2012. https://doi.org/10.1155/2012/295846

Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study

Received24 Oct 2011
Accepted30 Dec 2011

Abstract

Energies and structures of six different isomers resulted of complex between glycylglycine dipeptide and zinc cation were calculated at the BLYP and B3LYP levels of theory with 6-311G** and 6-311++G** basis sets. The energies of the glycylglycine-Zn2+ different complexes at the BLYP/6-311++G** obtained more stable than another methods. In this method, the most stable complex was zinc cation bound to the two oxygen sites of the glycylglycine zwitterion and acted as a bidentate ligand. The vibrational frequencies, thermodynamic and electronic properties, HOMO, LUMO, and energy gap for the most stable isomer in different solvents were calculated at the BLYP/6-311++G** level of theory.

Copyright © 2012 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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