Ab initio geometry refinement of some selected structures of the model dipeptide N-acetyl N'-methyl serine amide

by Siam, Khamis; Klimkowski, V. Joseph; Van Alsenoy, Chris; Ewbank, John D.; Schafer, Lothar

Ab initio calcns. indicate that internal H bonding is an important feature on the title peptide model. The most stable conformation is a tricycle system in which the 3 rings, all connected at the a-carbon, are closed by H bonding.