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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F08%3A00026071" target="_blank" >RIV/00216224:14310/08:00026071 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language 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 theconsequences 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.

Czech name

Tenzory 31P chemickeho posunu pro kanonické a nekanonické konformace nukleových kyselin. DFT výpočty a NMR implikace.

Czech 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 theconsequences 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.

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LC06030" target="_blank" >LC06030: Biomolecular centre</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2008

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Volume of the periodical

112

Issue of the periodical within the volume

11

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

9

Pages from-to

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UT code for WoS article

000253945900027

EID of the result in the Scopus database

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