About: Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/00216224:14310/07:00021992!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LC06030), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Přecechtělová, Jana Novák, Petr Sklenář, Vladimír Munzarová, Markéta
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	447219
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/07:00021992
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR chemical shift tensor 31P nucleic acids (en)
http://linked.open.../riv/klicoveSlovo	NMR chemical shift tensor 31P nucleic acids
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[982EB43243E1]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Biomolecular centre
http://linked.open...UplatneniVysledku	2007
http://linked.open...v/svazekPeriodika	111
http://linked.open...iv/tvurceVysledku	Novák, Petr Sklenář, Vladimír Munzarová, Markéta Přecechtělová, Jana
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
issn	1520-6106
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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