PEPTIDE MODELS .4. TOPOLOGICAL FEATURES OF MOLECULAR MECHANICS AND AB-INITIO 2D-RAMACHANDRAN MAPS - CONFORMATIONAL DATA FOR FOR-GLY-NH2, FOR-L-ALA-NH2, AC-L-ALA-NHME AND FOR-L-VAL-NH2

Authors
MCALLISTER MA PERCZEL A CSASZAR P VIVIANI W RIVAIL JL CSIZMADIA IG
Citation
Ma. Mcallister et al., PEPTIDE MODELS .4. TOPOLOGICAL FEATURES OF MOLECULAR MECHANICS AND AB-INITIO 2D-RAMACHANDRAN MAPS - CONFORMATIONAL DATA FOR FOR-GLY-NH2, FOR-L-ALA-NH2, AC-L-ALA-NHME AND FOR-L-VAL-NH2, Journal of molecular structure. Theochem, 107(3), 1993, pp. 161-179
Citations number
39
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
107
Issue
3
Year of publication
1993
Pages
161 - 179
Database
ISI
SICI code
0166-1280(1993)107:3<161:PM.TFO>2.0.ZU;2-N
Abstract
A complete conformational database is presented for For-Gly-NH2, For-L -Ala-NH2, Ac-L-Ala-NHMe and For-L-Val-NH2. This database has been obta ined by a ''tight'' optimization condition, using a 1.0 x 10(-5) a.u. gradient length (r.m.s. force) criterion. The annihilation of the righ t-handed helical (alpha(L)) conformation has been examined via a detai led potentional energy surface of the region. The stabilizing effects of the Me and (i)Pr groups, attached to the alpha carbons, are re-exam ined.