INVESTIGADORES
BALDONI Hector Armando
artículos
Título:
Peptide models XXXVIII. Proline conformers from X-ray crystallographic database and from ab initio computations
Autor/es:
HUDÁKY, ILONA; BALDONI, HECTOR A.; PERCZEL, ANDRÁS
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2002 vol. 582 p. 233 - 249
ISSN:
0166-1280
Resumen:
A systematic comparison is made between experimental and computational data gained on L-proline in peptides. Data on 214 XPY type amino acid sequence units taken from the Cambridge Structural Database as well as ab initio calculations on the model peptide HCO-L-Pro-NH2 at the 3-21G and 6-31+G(d) RHF levels of theory are presented. Cis-trans isomerism, backbone conformation and ring puckering are studied. Ring puckers are characterized by pseudorotational coordinates. A convenient nomenclature of conformers is introduced. Population data gained directly from statistics and derived from energy calculations are also discussed. © 2002 Elsevier Science B.V. All rights reserved.
