Computational analyses for the interaction between aspartic acid and iron
Mahmoud, Abdel Aziz; Osman, Osama; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Ferretti, Marco; Fakhry, Ahmed; Ibrahim, Medhat A.;
Abstract
Copyright © 2018 American Scientific Publishers. All rights reserved. Aspartic acid was chosen as model molecule for amino acid, then possible interaction between aspartic acid and iron is tried in two forms namely Fe2O3 and Fe(OH)3. The interaction is supposed to took place as aspartic acid is interacted through both adsorb and complex states with and without hydration. The calculations are conducted with Density Functional Theory method at B3LYP/6- 31g (d,P) level. Results indicated that the total dipole moment has increased as a result of hydration while band gap energy has decreased. This indicates that the interaction between aspartic acid and iron became more reactive in the existence of 5 water molecules.
Other data
| Title | Computational analyses for the interaction between aspartic acid and iron | Authors | Mahmoud, Abdel Aziz; Osman, Osama; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Ferretti, Marco; Fakhry, Ahmed; Ibrahim, Medhat A. | Keywords | Aspartic acid;Fe O and Fe(OH) 2 3 3;B3LYP/6-31g (d,P) | Issue Date | 1-Feb-2018 | Journal | Journal of Computational and Theoretical Nanoscience | ISSN | 15461955 | DOI | 10.1166/jctn.2018.7113 | Scopus ID | 2-s2.0-85041387690 |
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