Semiempirical molecular orbital study of glycine solvation and of binding calcium carbonate on glycine polypeptides

Article type: Research Article

Authors: Chrissanthopoulos, A.^{a; b; *} | Dalas, E.^a

Affiliations: [a] Department of Chemistry, University of Patras, GR-265 04 Rion, Patras, Greece | [b] Department of Materials Science, University of Patras, GR-265 04 Rion, Patras, Greece

Correspondence: [*] Corresponding author: Dr. Athanassios Chrissanthopoulos, Department of Chemistry and Department of Materials Science, University of Patras, 26504, Rion, Patras, Greece. Tel.: +30 2610 969811; E-mail: [email protected].

Abstract: Semiempirical molecular orbital calculations have been performed for the amino acid glycine and glycine polypeptide – calcium carbonate systems. We identified the amino acid active sites, which bind to the calcium carbonate species and observed the influence of the solvation effect on the structure stabilization and on the nucleation process.

Keywords: Semiempirical calculations, MOPAC/PM5, COSMO, calcium carbonate, glycine, crystallization, solvation

DOI: 10.3233/JCM-2007-7105

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 7, no. 1, pp. 75-84, 2007