. "2003-01-01+01:00"^^ . "DFT; NMR chemical shift; deoxyribonucleosides; DNA; sugar pucker; glycosidic torsion; hydrogen bonding"@en . . "14310" . . "636737" . . . "13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT" . . . . "Brno" . "Brno" . . . "13C AND 15N CHEMICAL SHIFTS IN DEOXYRIBONUCLEOSIDES AS STUDIED Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic The influence of the base orientation on 13C and 15N isotropic chemical shifts in deoxyribonucleosides has been explored at the DFT level of theory. Molecular geometries of studied models have been optimized with all dihedral angles fixed to their average experimental values as found in BI-DNA. The comparison of results obtained to available experimental data for C1?, C2? and N9 showed the necessity of deliberating other geometrical features which may be responsible for the observed trends. Therefore, the effect of the sugar pucker, the hydroxymethyl group rotation and hydrogen bonding has also been investigated. Changes in chemical shifts caused by the rotation about the glycosidic bond have already been reported [1] but we wished to consider the relaxa"@cs . "13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT"@en . . "18th NMR Valtice" . . . "13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT"@cs . . . . "P\u0159ececht\u011Blov\u00E1, Jana" . "11-11" . "13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT"@cs . . "3"^^ . "13C AND 15N CHEMICAL SHIFTS IN DEOXYRIBONUCLEOSIDES AS STUDIED Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic The influence of the base orientation on 13C and 15N isotropic chemical shifts in deoxyribonucleosides has been explored at the DFT level of theory. Molecular geometries of studied models have been optimized with all dihedral angles fixed to their average experimental values as found in BI-DNA. The comparison of results obtained to available experimental data for C1?, C2? and N9 showed the necessity of deliberating other geometrical features which may be responsible for the observed trends. Therefore, the effect of the sugar pucker, the hydroxymethyl group rotation and hydrogen bonding has also been investigated. Changes in chemical shifts caused by the rotation about the glycosidic bond have already been reported [1] but we wished to consider the relaxa" . "3"^^ . . "Sklen\u00E1\u0159, Vladim\u00EDr" . "Munzarov\u00E1, Mark\u00E9ta" . "RIV/00216224:14310/03:00009362" . "80-210-3092-5" . "13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT" . . . "RIV/00216224:14310/03:00009362!RIV08-MSM-14310___" . "13C AND 15N CHEMICAL SHIFTS IN DEOXYRIBONUCLEOSIDES AS STUDIED Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic The influence of the base orientation on 13C and 15N isotropic chemical shifts in deoxyribonucleosides has been explored at the DFT level of theory. Molecular geometries of studied models have been optimized with all dihedral angles fixed to their average experimental values as found in BI-DNA. The comparison of results obtained to available experimental data for C1?, C2? and N9 showed the necessity of deliberating other geometrical features which may be responsible for the observed trends. Therefore, the effect of the sugar pucker, the hydroxymethyl group rotation and hydrogen bonding has also been investigated. Changes in chemical shifts caused by the rotation about the glycosidic bond have already been reported [1] but we wished to consider the relaxa"@en . "[3822F39DD0BA]" . . "13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT"@en . . "Masarykova univerzita v Brn\u011B" . "P(LN00A016)" . "1"^^ .