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Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Paging
- 1.0329620 - ÚOCHB 2010 RIV US eng J - Journal Article
Vokáčová, Zuzana - Bickelhaupt, F. M. - Šponer, Jiří - Sychrovský, Vladimír
Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Paging.
Journal of Physical Chemistry A. Roč. 113, č. 29 (2009), s. 8379-8386. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA AV ČR IAA400550701
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50040702
Keywords : guanosin * DFT * J-coupling
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.899, year: 2009
The (3)J/(C8-H1'), (3)J(C4-H1'), (1)J/(C8-H8), (1)J(C1'-H1'), (1)J(C2'-H2'), and (1)J(C2'-H2'2) indirect scalar coupling constants were calculated with the density functional theory in the deoxyguanosine and riboguanosine molecules. The following geometry descriptors were considered in analysis of the structural dependence of the six J couplings: the glycosidic torsion angle chi and conformation of the hydroxymethyl group at the C4' carbon of sugar mimicking the backbone residue and the sugar pucker (C2'-, C3'-endo).
Permanent Link: http://hdl.handle.net/11104/0005458
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