INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
Exploratory conformational analysis of N-acetyl-L-Tryptophan-N-methylamide. An ab initio study
Autor/es:
M.CECI; M.LOPEZ VERRILLI; S.VALCANERAS; J.A.BOMBASARO; A.M RODRIGUEZ; B. PENKE; ENRIZENRIZ] R.D.
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2003 vol. 631 p. 277 - 277
ISSN:
0166-1280
Resumen:
The full conformational space of N-acetyl-L-tryptophan-N-methylamide was explored by ab initio MO computations. On the Ramachandran hypersurface of four independent variables E ¼ Eðf;c;x1;x2Þ; 36 conformers were located instead of the expected 34 ¼ 81 stable structures. The relative stabilities of the various conformers were analyzed in terms of sidechain? backbone interactions. A comparative study amongst theoretical calculations and experimental (NMR and X-ray) results was carried out.
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