SEMI-EMPIRICAL MO CALCULATIONS FOR ISOMERIC STRUCTURES OF A DNA NUCLEOTIDE

Loading...
Thumbnail Image

Date

1971

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

An extended H\”{u}ckel molecular orbital analysis has been performed for the DNA nucleotide deoxycytidine-3^{\prime}-monophosphate with geometry corresponding to the observed A, B, and C crystal conformations. Calculations have also been carried out for geometrically-interpolated intermediate conformations. Energy minima appear at the B and C but not at the A configuration. However, an energy minimum does appear for the A conformation if the B sugar ring pucker is retained at the A and intermediate structures.

Description

Author Institution: Department of Physics and Astronomy, University of New Mexico

Keywords

Citation