A DFT Analysis of NMR Scalar Interactions Across the Glycosidic Bond in DNA

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00008630" target="_blank" >RIV/00216224:14310/03:00008630 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
A DFT Analysis of NMR Scalar Interactions Across the Glycosidic Bond in DNA
Original language description
Abstract. The relationship between the glycosidic torsion angle c, the three-bond couplings 3JC2/4-H1' and 3JC6/8-H1', and the one-bond coupling 1JC1'-H1' in deoxyribonucleosides and a number of uracil cyclo-nucleosides has been analyzed using density functional theory. The influence of the sugar pucker and the hydroxymethyl conformation has also been considered. The parameters of the Karplus relationships between the three-bond couplings and c depend strongly on the aromatic base. 3JC2/4-H1' reveals different behavior for deoxyadenosine, deoxyguanosine, and deoxycytidine as compared to deoxythymidine and deoxyuridine. In the case of 3JC6/8-H1', an opposite trans to cis ratio of couplings is obtained for pyrimidine nucleosides in contrast to purine nucleosides. The extremes of the Karplus curves are shifted by ca. 10o with respect to syn and anti-periplanar orientations of the coupled nuclei. The change in the sugar pucker from S to N decreases 3JC2/4-H1' and 3JC6/8-H1' while increasin
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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