title: Sugar pucker modulates the cross-correlated relaxation rates across the glycosidic bond in DNA.
abstract: The dependence of N1/9 and C1' chemical shielding (CS) tensors on the glycosidic bond orientation (chi) and sugar pucker (P) in the DNA nucleosides 2'-deoxyadenosine, 2'-deoxyguanosine, 2'-deoxycytidine, and 2'-deoxythymidine was studied using the calculation methods of quantum chemistry. The results indicate that these CS-tensors exhibit a significant degree of conformational dependence on chi and P structural parameters. The presented data test underlying assumptions of currently established methods for interpretation of cross-correlated relaxation rates between the N1/9 chemical shielding tensor and C1'-H1' dipole-dipole (Ravindranathan et al. J. Biomol. NMR 2003, 27, 365-75. Duchardt et al. J. Am. Chem. Soc. 2004, 126, 1962-70) and highlight possible limitations of these methods when applied to DNA.
authors.affiliation: Institute of Organic Chemistry and Biochemistry AS CR, Prague, Czech Republic.
authors.forename: Vladimír
authors.initials: V
authors.lastname: Sychrovský
authors.forename: Norbert
authors.initials: N
authors.lastname: Müller
authors.forename: Bohdan
authors.initials: B
authors.lastname: Schneider
authors.forename: Vilko
authors.initials: V
authors.lastname: Smrecki
authors.forename: Vladimir
authors.initials: V
authors.lastname: Spirko
authors.forename: Jirí
authors.initials: J
authors.lastname: Sponer
authors.forename: Lukás
authors.initials: L
authors.lastname: Trantírek
mesh_terms: D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D006027:Glycosides / Q000737:chemistry*; D009705:Nucleosides / Q000737:chemistry*
chemical_list: D006027:Glycosides; D009705:Nucleosides; D004247:DNA