SCF-MO study of the polyhydration of N,N'-dimethylmalonamide

The effect of hydration on the conformation of the N,3 nylons has been studied using AM1 SCF-MO on the model molecule N,N'-dimethylmalonamide (NNMA). The polyhydration model has been used, so that only the water molecules directly bonded to solute molecule are considered. The study reveals that, although hydration induces dramatic changes in the torsional angles of the molecule, the new conformation still remains in the helical region of the Ramachandran map.