Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study. Issue 3 (2012)

• Record Type: Journal Article
• Authors: Baei, Mohammad T.; Sayyad-Alangi, S. Zahra
• Is Part Of: E-Journal of Chemistry. Volume 9:Issue 3(2012)
• Page Start: 1244
• Page End: 1250
• Publication Date: 2012
• DOI: 10.1155/2012/295846
• Languages: English
• ISSNs: 0973-4945

Abstract

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-Zn 2+ 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.