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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F07%3A00021992%21RIV10-MSM-14310___
rdf:type
n9:Vysledek skos:Concept
dcterms:description
Density functional theory (DFT) has been applied to study the conformational dependence of 31P chemical shift tensors in B-DNA. The gg and gt conformations of backbone phosphate groups representing BI- and BII-DNA have been examined. Calculations have been carried out on static models of dimethyl phosphate (dmp) and dinucleoside-3',5'-monophosphate with bases replaced by hydrogen atoms in vacuo as well as in an explicit solvent. Trends in 31P chemical shift anisotropy (CSA) tensors with respect to the backbone torsion angles alpha, zeta, beta, and epsilon are presented. Although these trends do not change qualitatively upon solvation, quantitative changes result in the reduction of the chemical shift anisotropy. For and in the range from 270 deg to 330 deg and from 240 deg to 300 deg, respectively, the delta22 and delta33 principal components vary within as much as 30 ppm, showing a marked dependence on backbone conformation. Density functional theory (DFT) has been applied to study the conformational dependence of 31P chemical shift tensors in B-DNA. The gg and gt conformations of backbone phosphate groups representing BI- and BII-DNA have been examined. Calculations have been carried out on static models of dimethyl phosphate (dmp) and dinucleoside-3',5'-monophosphate with bases replaced by hydrogen atoms in vacuo as well as in an explicit solvent. Trends in 31P chemical shift anisotropy (CSA) tensors with respect to the backbone torsion angles alpha, zeta, beta, and epsilon are presented. Although these trends do not change qualitatively upon solvation, quantitative changes result in the reduction of the chemical shift anisotropy. For and in the range from 270 deg to 330 deg and from 240 deg to 300 deg, respectively, the delta22 and delta33 principal components vary within as much as 30 ppm, showing a marked dependence on backbone conformation.
dcterms:title
Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study
skos:prefLabel
Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study
skos:notation
RIV/00216224:14310/07:00021992!RIV10-MSM-14310___
n4:aktivita
n5:Z n5:P
n4:aktivity
P(LC06030), Z(MSM0021622413)
n4:cisloPeriodika
12
n4:dodaniDat
n17:2010
n4:domaciTvurceVysledku
n6:8473390 n6:2066475 n6:1962604 n6:3906884
n4:druhVysledku
n10:J
n4:duvernostUdaju
n8:S
n4:entitaPredkladatele
n19:predkladatel
n4:idSjednocenehoVysledku
447219
n4:idVysledku
RIV/00216224:14310/07:00021992
n4:jazykVysledku
n18:eng
n4:klicovaSlova
NMR chemical shift tensor 31P nucleic acids
n4:klicoveSlovo
n7:NMR%20chemical%20shift%20tensor%2031P%20nucleic%20acids
n4:kodStatuVydavatele
CZ - Česká republika
n4:kontrolniKodProRIV
[982EB43243E1]
n4:nazevZdroje
Journal of Physical Chemistry B
n4:obor
n14:CF
n4:pocetDomacichTvurcuVysledku
4
n4:pocetTvurcuVysledku
4
n4:projekt
n11:LC06030
n4:rokUplatneniVysledku
n17:2007
n4:svazekPeriodika
111
n4:tvurceVysledku
Přecechtělová, Jana Sklenář, Vladimír Munzarová, Markéta Novák, Petr
n4:zamer
n13:MSM0021622413
s:issn
1520-6106
s:numberOfPages
10
n15:organizacniJednotka
14310