SEMI-EMPIRICAL MO CALCULATIONS FOR ISOMERIC STRUCTURES OF A DNA NUCLEOTIDE
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Date
1971
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Publisher
Ohio State University
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.
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Author Institution: Department of Physics and Astronomy, University of New Mexico