Ab initio SCF-MO calculations on the architectural unit of peptides and protiens
- 1 January 1978
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 74, 1311-1318
- https://doi.org/10.1039/f29787401311
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.Keywords
This publication has 0 references indexed in Scilit: