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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F03%3A00009362%21RIV08-MSM-14310___
rdf:type
skos:Concept n14:Vysledek
dcterms:description
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 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 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
dcterms:title
13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT 13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT 13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT
skos:prefLabel
13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT 13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT 13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT
skos:notation
RIV/00216224:14310/03:00009362!RIV08-MSM-14310___
n3:strany
11-11
n3:aktivita
n4:P
n3:aktivity
P(LN00A016)
n3:dodaniDat
n16:2008
n3:domaciTvurceVysledku
n15:2066475 n15:3906884 n15:1962604
n3:druhVysledku
n8:D
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n9:predkladatel
n3:idSjednocenehoVysledku
636737
n3:idVysledku
RIV/00216224:14310/03:00009362
n3:jazykVysledku
n7:eng
n3:klicovaSlova
DFT; NMR chemical shift; deoxyribonucleosides; DNA; sugar pucker; glycosidic torsion; hydrogen bonding
n3:klicoveSlovo
n5:deoxyribonucleosides n5:hydrogen%20bonding n5:glycosidic%20torsion n5:DNA n5:sugar%20pucker n5:NMR%20chemical%20shift n5:DFT
n3:kontrolniKodProRIV
[3822F39DD0BA]
n3:mistoKonaniAkce
Brno
n3:mistoVydani
Brno
n3:nazevZdroje
18th NMR Valtice
n3:obor
n11:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
3
n3:projekt
n13:LN00A016
n3:rokUplatneniVysledku
n16:2003
n3:tvurceVysledku
Přecechtělová, Jana Sklenář, Vladimír Munzarová, Markéta
n3:typAkce
n19:CST
n3:zahajeniAkce
2003-01-01+01:00
s:numberOfPages
1
n20:hasPublisher
Masarykova univerzita v Brně
n17:isbn
80-210-3092-5
n6:organizacniJednotka
14310