The effect of water on NMR spin-spin couplings in DNA: Improvement of calculated values by application of two solvent models

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00007956" target="_blank" >RIV/00216224:14310/03:00007956 - 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

The effect of water on NMR spin-spin couplings in DNA: Improvement of calculated values by application of two solvent models

Popis výsledku v původním jazyce

A water solvent effects on isotropic one-bond 1J(X,H), 1J(C,X) and two-bond 2J(X,H), (X=C,N) indirect NMR spin-spin coupling constants measured previously in 13C, 15N-labeled DNA hairpin molecule d(GCGAAGC) were investigated theoretically at ab initio level by application of explicit and PCM models of solvent. Sensitivity of the Fermi contact contribution to the total J coupling towards the solvent inclusion calculated using coupled perturbed density functional theory with B3LYP hybrid functional is dominating, while the solvent shifts of the other three J contributions are negligible. Consideration of the solvent leads to the noticeable shift of especially 1J(C,H) couplings. The largest shift of 6.1 Hz was found for 1J(C8,H8) coupling in guanine. Further inclusion of solvent decreases mean absolute deviation between calculated and experimental J constants from 1.7 to 1.1 Hz for guanine, from 2.4 to 0.6 Hz for cytosine, and from 2.3 to 1.6 Hz for adenine. In the case of explicit solven

Název v anglickém jazyce

The effect of water on NMR spin-spin couplings in DNA: Improvement of calculated values by application of two solvent models

Popis výsledku anglicky

A water solvent effects on isotropic one-bond 1J(X,H), 1J(C,X) and two-bond 2J(X,H), (X=C,N) indirect NMR spin-spin coupling constants measured previously in 13C, 15N-labeled DNA hairpin molecule d(GCGAAGC) were investigated theoretically at ab initio level by application of explicit and PCM models of solvent. Sensitivity of the Fermi contact contribution to the total J coupling towards the solvent inclusion calculated using coupled perturbed density functional theory with B3LYP hybrid functional is dominating, while the solvent shifts of the other three J contributions are negligible. Consideration of the solvent leads to the noticeable shift of especially 1J(C,H) couplings. The largest shift of 6.1 Hz was found for 1J(C8,H8) coupling in guanine. Further inclusion of solvent decreases mean absolute deviation between calculated and experimental J constants from 1.7 to 1.1 Hz for guanine, from 2.4 to 0.6 Hz for cytosine, and from 2.3 to 1.6 Hz for adenine. In the case of explicit solven

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/GA203%2F96%2F1513" target="_blank" >GA203/96/1513: Moderní metody magnetické rezonance a jejich využití pro studium struktury a dynamiky biologicky zajímavých molekul</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2003

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

5

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

734-739

Kód UT WoS článku

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EID výsledku v databázi Scopus

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