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** obtai...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2012-01-01
|
| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2012/295846 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832545438661607424 |
|---|---|
| author | Mohammad T. Baei S. Zahra Sayyad-Alangi |
| author_facet | Mohammad T. Baei S. Zahra Sayyad-Alangi |
| author_sort | Mohammad T. Baei |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-6263a79235b347adbeebc5434072f029 |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-6263a79235b347adbeebc5434072f0292025-02-03T07:25:42ZengWileyE-Journal of Chemistry0973-49452090-98102012-01-01931244125010.1155/2012/295846Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational StudyMohammad T. Baei0S. Zahra Sayyad-Alangi1Departments of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, IranDepartments of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, IranEnergies 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.http://dx.doi.org/10.1155/2012/295846 |
| spellingShingle | Mohammad T. Baei S. Zahra Sayyad-Alangi Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study E-Journal of Chemistry |
| title | Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study |
| title_full | Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study |
| title_fullStr | Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study |
| title_full_unstemmed | Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study |
| title_short | Effects of Zinc Binding on the Structure and Stability of Glycylglycine Dipeptide: A Computational Study |
| title_sort | effects of zinc binding on the structure and stability of glycylglycine dipeptide a computational study |
| url | http://dx.doi.org/10.1155/2012/295846 |
| work_keys_str_mv | AT mohammadtbaei effectsofzincbindingonthestructureandstabilityofglycylglycinedipeptideacomputationalstudy AT szahrasayyadalangi effectsofzincbindingonthestructureandstabilityofglycylglycinedipeptideacomputationalstudy |