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Peptides and peptoids—A quantum chemical structure comparison
Author(s) -
Moehle Kerstin,
Hofmann HansJörg
Publication year - 1996
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/(sici)1097-0282(199606)38:6<781::aid-bip9>3.0.co;2-n
Subject(s) - chemistry , quantum chemical , conformational isomerism , ab initio , computational chemistry , peptide , quantum , quantum chemistry , molecule , organic chemistry , quantum mechanics , physics , biochemistry , supramolecular chemistry
Peptoids represent a very interesting structure alternative to peptides. Based on ab initio MO theory employing the 6‐31G* and 3‐21G basis sets and considering correlation energy, a systematic structure comparison between the basic structure units of peptoids and peptides is performed. The calculations show three minimum conformations denoted as C 7β , α D , and α that do not correspond to conformers on the peptide potential energy hypersurface. The possibility of cis peptide bonds in the peptoids was examined. The solvent influence on the structure was estimated by means of various quantum chemical continuum models. © 1996 John Wiley & Sons, Inc.