Title

Theoretical Investigation Of Nuclear Quadrupole Interactions In Dna At First-Principles Level

Keywords

DNA; First principles; Nuclear quadrupole interactions

Abstract

We have studied the nuclear quadrupole interactions (NQI) of the 14N, 17O and 2H nuclei in the nucleobases cytosine, adenine, guanine and thymine in the free state as well as when they are bonded to the sugar ring in DNA, simulated through a CH3 group attached to the nucleobases. The nucleobase uracil, which replaces thymine in RNA, has also been studied. Our results show that there are substantial indirect effects of the bonding with the sugar group in the nucleic acids on the NQI parameters e 2 qQ/h and η. It is hoped that measurements of these NQI parameters in DNA will be available in the future to compare with our predictions. Our results provide the conclusion that for any property dependent on the electronic structures of the nucleic acids, the effects of the bonding between the nucleobases and the nucleic acid backbones have to be included. © 2008 Springer Science+Business Media B.V.

Publication Date

1-1-2008

Publication Title

Hyperfine Interactions

Volume

181

Issue

1-3

Number of Pages

81-86

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1007/s10751-008-9693-x

Socpus ID

54849436631 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/54849436631

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