Počet záznamů: 1

Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Paging

  1. 1.
    0329620 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    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
    Grant CEP: GA AV ČR IAA400550701
    Výzkumný záměr: CEZ:AV0Z40550506; CEZ:AV0Z50040702
    Klíčová slova: guanosin * DFT * J-coupling
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.899, rok: 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).
    Trvalý link: http://hdl.handle.net/11104/0005458