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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

Teoreticke studium tenzoru 31P chemickeho stineni v B-DNA

Czech description

V nasi praci aplikujeme metodu funkcionalu hustoty (DFT) na vypocty tenzoru 31P chemickeho stineni v cukr-fosfatove pateri B-DNA. Cilem techto vypoctu je zhodnotit vliv velikosti torznich uhlu alfa, zeta a epsilon a vazebneho uhlu OPO na 31P isotropni chemicke stineni (CSI) a na anizotropii chemickeho stineni (CSA), ktere byly ziskany pomoci programu deMon. Vysledky ukazuji, ze 31P CSI i 31P CSA vzrustaji, jestlize alfa (zeta) roste z 270 na 330 stupnu (z 240 na 300 stupnu). CSI se v zavislosti na oboutorznich uhlech pohybuje v rozmezi radu jen nekolika ppm. Naproti tomu dosahuji zmeny CSA az 30 ppm v pripade uhlu alfa a az 10 ppm v pripade uhlu zeta.. Toto vetsi rozmezi hodnot CSI/CSA ziskane pro uhel alfa (ve srovnani s uhlem zeta) ukazuje na vetsicitlivost 31P chemickeho stineni vuci torznimu uhlu alfa. Z grafu zavislosti CSI/CSA na alfa (zeta) lze videt, ze trendy CSI/CSA ziskane pro ruzne hodnoty uhlu zeta=240-300 stupnu (alfa=270-330 stupnu) jsou posunuty k vyssim hodnotam, jes

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/LN00A016" target="_blank" >LN00A016: BIOMOLECULAR CENTER</a><br>

Continuities

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

Publication year

2004

Confidentiality

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

Name of the periodical

Materials Structure

ISSN

1211-5894

e-ISSN

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Volume of the periodical

11

Issue of the periodical within the volume

1

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

2

Pages from-to

36-37

UT code for WoS article

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EID of the result in the Scopus database

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