Correlating the P-31 NMR Chemical Shielding Tensor and the (2)J(P,C) Spin-Spin Coupling Constants with Torsion Angles zeta and alpha in the Backbone of Nucleic Acids

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00379080" target="_blank" >RIV/61388963:_____/12:00379080 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp2099043" target="_blank" >http://dx.doi.org/10.1021/jp2099043</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp2099043" target="_blank" >10.1021/jp2099043</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Correlating the P-31 NMR Chemical Shielding Tensor and the (2)J(P,C) Spin-Spin Coupling Constants with Torsion Angles zeta and alpha in the Backbone of Nucleic Acids

Popis výsledku v původním jazyce

Determination of nucleic acid (NA) structure with NMR spectroscopy is limited by the lack of restraints on conformation of NA phosphate. In this work, the P-31 chemical shielding tensor, the Gamma(P,C5'H5'1) and Gamma(P,C5'H5'2) cross-correlated relaxation rates, and the (2)J(P,C3'), (2)J(P,C5'), and (3)J(P,C4') coupling constants were calculated in dependence on NA backbone torsion angles zeta and alpha. While the orientation of the P-31 chemical shielding tensor was almost independent of the NA phosphate conformation, the principal tensor components varied by up to similar to 40 ppm. This variation and the dependence of the phosphate geometry on torsion angles zeta and alpha had only a minor influence on the calculated Gamma(P,C5'H5'1) and Gamma(P,C5'H5'2) cross-correlated relaxation rates, and therefore, the so-called rigid tensor approximation was here validated. For the first time, the (2)J(P,C) spin-spin coupling constants were correlated with the conformation of NA phosphate. Al

Název v anglickém jazyce

Correlating the P-31 NMR Chemical Shielding Tensor and the (2)J(P,C) Spin-Spin Coupling Constants with Torsion Angles zeta and alpha in the Backbone of Nucleic Acids

Popis výsledku anglicky

Determination of nucleic acid (NA) structure with NMR spectroscopy is limited by the lack of restraints on conformation of NA phosphate. In this work, the P-31 chemical shielding tensor, the Gamma(P,C5'H5'1) and Gamma(P,C5'H5'2) cross-correlated relaxation rates, and the (2)J(P,C3'), (2)J(P,C5'), and (3)J(P,C4') coupling constants were calculated in dependence on NA backbone torsion angles zeta and alpha. While the orientation of the P-31 chemical shielding tensor was almost independent of the NA phosphate conformation, the principal tensor components varied by up to similar to 40 ppm. This variation and the dependence of the phosphate geometry on torsion angles zeta and alpha had only a minor influence on the calculated Gamma(P,C5'H5'1) and Gamma(P,C5'H5'2) cross-correlated relaxation rates, and therefore, the so-called rigid tensor approximation was here validated. For the first time, the (2)J(P,C) spin-spin coupling constants were correlated with the conformation of NA phosphate. Al

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

116

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

3823-3833

Kód UT WoS článku

000302051200018

EID výsledku v databázi Scopus

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