info:eu-repo/semantics/article
Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide
Fecha
2000-04-03Registro en:
Baldoni, Hector Armando; Zamarbide, Graciela Nidia; Enriz, Ricardo Daniel; Jauregui, Esteban Adrian; Farkas, Od̈ön; et al.; Peptide models XXIX. cis-trans Isomerism of peptide bonds: Ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide; Elsevier Science; Journal of Molecular Structure Theochem; 500; 1-3; 3-4-2000; 97-111
0166-1280
CONICET Digital
CONICET
Autor
Baldoni, Hector Armando
Zamarbide, Graciela Nidia
Enriz, Ricardo Daniel
Jauregui, Esteban Adrian
Farkas, Od̈ön
Perczel, András
Salpietro, Salvatore J.
Csizmadia, Imre Gyula
Resumen
Thermodynamic separations for cis and trans-amides and formylglycinamide range from 0.00 to 4.77 kcal/mol as computed at various levels of theory. The barriers for trans ← cis-isomerization, for the same set of compounds, computed at various levels of theory, were found between 15.69 and 22.67 kcal/mol. The cis- and trans-Ramachandran maps of formylglycinamide are compared and the topology of the ab initio 3D-Ramachandran map is presented for the first time.