An ab initio exploratory study of side chain conformations for selected backbone conformations of N-acetyl-L-glutamine-N-methylamide

A.M. TARDITI, M.W. KLIPFEL, A.M. RODRIGUEZ., F.D. SUVIRE, G.A., CHASSE, O. FARKAS, A. PERCZEL, R. D. ENRIZ.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

Elsevier

Lugar: Amsterdam; Año: 2001 vol. 545 p. 29 - 47

0166-1280

The backbone potential energy surface (PES) (Ramachandran map) of N-acetyl-L-glutamine-N-methylamide has been studied at a,a side chain orientation. Side chain PESs at selected backbone conformations (gL and bL) were also studied. Side-chain-backbone interactions were analyzed in terms of energy and geometry.