Multidimensional conformational analysis of the sidechain conformers of the fully extended backbone (βL) of N-Ac-Homocysteine-NHMe; an ab initio exploratory study

Molecular orbital computations were carried out on the l-enantiomer of N- and C-protected homocysteine (Hcy) at the ab initio RHF/3-21G level of theory. Calculations were conducted while the Hcy backbone was relaxed in the fully extended βL (C5) conformation, in order to monitor the effects of different sidechain conformers on the overall stability of the model.