About: 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications.

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About: 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. Goto Sponge Distinct Permalink

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Description	31P chemical shift anisotropy (CSA) tensors have been calculated for a set of selected DNA and RNA backbone conformations using density functional theory. The set includes canonical A-RNA, A-DNA, BI-DNA, BII-DNA, ZI-DNA, ZII-DNA as well as four A-RNA-type, seven non-A-RNA-type, and three non-canonical DNA conformations. Hexahydrated dimethyl phosphate has been employed as a model. The 31P chemical shift tensors obtained are discussed in terms of similarities in the behavior observed for gauche-gauche (gg) and gauche-trans (gt) conformations around the PO bonds. We show that torsion angles are major determinants of the isotropic chemical shift. The 31P CSA tensors exhibit considerable variations resulting in large spans of its components. We examine the consequences of the CSA variations for predicting the chemical shift changes upon partial alignment and on the values of CSA order parameters extracted from the analysis of 31P NMR relaxation data. 31P chemical shift anisotropy (CSA) tensors have been calculated for a set of selected DNA and RNA backbone conformations using density functional theory. The set includes canonical A-RNA, A-DNA, BI-DNA, BII-DNA, ZI-DNA, ZII-DNA as well as four A-RNA-type, seven non-A-RNA-type, and three non-canonical DNA conformations. Hexahydrated dimethyl phosphate has been employed as a model. The 31P chemical shift tensors obtained are discussed in terms of similarities in the behavior observed for gauche-gauche (gg) and gauche-trans (gt) conformations around the PO bonds. We show that torsion angles are major determinants of the isotropic chemical shift. The 31P CSA tensors exhibit considerable variations resulting in large spans of its components. We examine the consequences of the CSA variations for predicting the chemical shift changes upon partial alignment and on the values of CSA order parameters extracted from the analysis of 31P NMR relaxation data. (en)
Title	31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. (en)
skos:prefLabel	31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. (en)
skos:notation	RIV/00216224:14310/08:00026071!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	11
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Přecechtělová, Jana Sklenář, Vladimír Padrta, Petr 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	407673
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/08:00026071
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NMR chemical shift tensor 31P nucleic acids RDC (en)
http://linked.open.../riv/klicoveSlovo	NMR chemical shift tensor 31P nucleic acids RDC
http://linked.open...odStatuVydavatele	CZ - Česká republika
http://linked.open...ontrolniKodProRIV	[F0CEF94498D9]
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	2008
http://linked.open...v/svazekPeriodika	112
http://linked.open...iv/tvurceVysledku	Padrta, Petr Sklenář, Vladimír Munzarová, Markéta Přecechtělová, Jana
http://linked.open...ain/vavai/riv/wos	000253945900027
http://linked.open...n/vavai/riv/zamer	Proteiny v metabolismu a při interakci organismů s prostředím
issn	1520-6106
number of pages	9 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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