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
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.
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