Ab initio SCF-MO calculations on the architectural unit of peptides and protiens

Abstract

Ab initio SCF-MO calculations have been carried out for an analogue of the dipeptide unit of polypeptides and protiens. There is good qualitative agreement with semi-empirical calculations using simple functional forms, but not with the widely the widely used approximate quantum mechanical PCILO and CNDO calculations. Agreement with one kind of semi-empirical calculation is sufficiently good so that the full ab initio surface map can be interpolated.