info:eu-repo/semantics/article
Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study
Date
2003-08-01Registration in:
Ceci, María L.; Lopez Verrilli, María Alejandra; Vallcaneras, Sandra; Bombasaro, José Abel; Rodríguez, Ana María; et al.; Exploratory conformational analysis of N-acetyl-L-tryptophan-N-methylamide. An ab initio study; Elsevier Science; Journal of Molecular Structure Theochem; 631; 1-3; 1-8-2003; 277-290
0166-1280
CONICET Digital
CONICET
Author
Ceci, María L.
Lopez Verrilli, María Alejandra
Vallcaneras, Sandra
Bombasaro, José Abel
Rodríguez, Ana María
Penke, Botond
Enriz, Ricardo Daniel
Abstract
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 = E(φ, Ψ, χ1, χ2), 36 conformers were located instead of the expected 34 = 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.