info:eu-repo/semantics/article
Conformational and electronic study of cis-peptides (non-proline residues) occurring in natural proteins
Fecha
2009-03Registro en:
Gutierrez, Lucas Joel; Baldoni, Hector Armando; Enriz, Ricardo Daniel; Conformational and electronic study of cis-peptides (non-proline residues) occurring in natural proteins; Elsevier Science; Journal of Molecular Structure; 934; 1-3; 3-2009; 103-111
0022-2860
CONICET Digital
CONICET
Autor
Gutierrez, Lucas Joel
Baldoni, Hector Armando
Enriz, Ricardo Daniel
Resumen
First-principle computations were carried out on the conformational hyperspace of cis-peptide bond isomers of Ac-Gly-Gly-NHMe, Ac-Gly-Ala-NHMe, Ac-Ala-Gly-NHMe and Ac-Ala-Ala-NHMe. Using the concept of multidimensional conformational analysis (MDCA), geometry optimisations were performed at B3LYP/6-31G(d) level of theory, and single point energies were calculated at the B3LYP/aug-cc-pVDZ//B3LYP/6-31G(d) level of theory for the corresponding optimized structures. The relative stabilities of the various conformers were analysed using the theory of atoms in molecules. The theoretical results were compared with some experimental data (X-ray).