Teoreticke studium tenzoru 31P chemickeho stineni v B-DNA

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F04%3A00010998" target="_blank" >RIV/00216224:14310/04:00010998 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical Study of 31P chemical shielding tensors in B-DNA

Popis výsledku v původním jazyce

In our work, we apply density functional theory (DFT) to assess the influences of the alpha, zeta and epsilon torsional angles, as well as the OPO bond angle in the sugar-phosphate backbone of B-DNA on 31P chemical shielding. In order to conduct NMR parameter calculations, the deMon-NMR code has been used. Our results reveal, that 31P CSI (isotropic chemical shielding) as well as 31P CSA (chemical shielding anisotropy) increase when either alpha or zeta goes up from 270 degs to 330 degs for the former or from 240 degs to 300 degs for the latter. The range of CSI as a function of both torsional angles is of an order of only a few ppm. On the contrary, CSA changes within 30 ppm in the case of alpha and within 10 ppm in the case of zeta. The larger rangesof CSI/CSA obtained for alpha (compared with zeta) indicate higher sensitivity of the 31P chemical shielding to the alpha torsional angle. The plots of CSI/CSA against alpha (zeta) show that the trends of CSI/CSA obtained for various val

Název v anglickém jazyce

Theoretical Study of 31P chemical shielding tensors in B-DNA

Popis výsledku anglicky

In our work, we apply density functional theory (DFT) to assess the influences of the alpha, zeta and epsilon torsional angles, as well as the OPO bond angle in the sugar-phosphate backbone of B-DNA on 31P chemical shielding. In order to conduct NMR parameter calculations, the deMon-NMR code has been used. Our results reveal, that 31P CSI (isotropic chemical shielding) as well as 31P CSA (chemical shielding anisotropy) increase when either alpha or zeta goes up from 270 degs to 330 degs for the former or from 240 degs to 300 degs for the latter. The range of CSI as a function of both torsional angles is of an order of only a few ppm. On the contrary, CSA changes within 30 ppm in the case of alpha and within 10 ppm in the case of zeta. The larger rangesof CSI/CSA obtained for alpha (compared with zeta) indicate higher sensitivity of the 31P chemical shielding to the alpha torsional angle. The plots of CSI/CSA against alpha (zeta) show that the trends of CSI/CSA obtained for various val

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

<a href="/cs/project/LN00A016" target="_blank" >LN00A016: BIOMOLEKULÁRNÍ CENTRUM</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2004

Kód důvěrnosti údajů

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

Název periodika

Materials Structure

ISSN

1211-5894

e-ISSN

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Svazek periodika

11

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

2

Strana od-do

36-37

Kód UT WoS článku

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EID výsledku v databázi Scopus

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