Exploratory conformational analysis of N-acetyl-L-Tryptophan-N-methylamide. An ab initio study

M.CECI; M.LOPEZ VERRILLI; S.VALCANERAS; J.A.BOMBASARO; A.M RODRIGUEZ; B. PENKE; ENRIZ R.D.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2003 vol. 631 p. 277 - 290

0166-1280

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.