DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00009361" target="_blank" >RIV/00216224:14310/03:00009361 - 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

DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA

Popis výsledku v původním jazyce

A DFT INVESTIGATION OF STRUCTURE-CHEMICAL SHIFT RELATIONSHIPS FOR 13C AND 15N IN DNA Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic Density functional theory has been applied to explore the dependence of 13C and 15N chemical shifts in deoxyribonucleosides on various structural features such as the orientation about the glycosidic bond, the CH2OH group conformation, the sugar pucker, and the hydrogen bonding. Geometry optimizations have been performed with sugar-phosphate backbone dihedral angles frozen to their average experimental values in BI-DNA. Results obtained in NMR parameter calculations have been compared to available experimental data for C1`, C2` and N9. The effect of the glycosidic torsion angle ? has already been studied [1] but we wished to involve the relaxation of the geometry after changing ?, which has not been considered in the

Název v anglickém jazyce

DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA

Popis výsledku anglicky

A DFT INVESTIGATION OF STRUCTURE-CHEMICAL SHIFT RELATIONSHIPS FOR 13C AND 15N IN DNA Jana Precechtelova, Marketa L. Munzarova and Vladimir Sklenar National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotl??sk? 2, CZ-611 37 Brno, Czech Republic Density functional theory has been applied to explore the dependence of 13C and 15N chemical shifts in deoxyribonucleosides on various structural features such as the orientation about the glycosidic bond, the CH2OH group conformation, the sugar pucker, and the hydrogen bonding. Geometry optimizations have been performed with sugar-phosphate backbone dihedral angles frozen to their average experimental values in BI-DNA. Results obtained in NMR parameter calculations have been compared to available experimental data for C1`, C2` and N9. The effect of the glycosidic torsion angle ? has already been studied [1] but we wished to involve the relaxation of the geometry after changing ?, which has not been considered in the

Druh

D - Stať ve sborníku

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

2003

Kód důvěrnosti údajů

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

Název statě ve sborníku

Materials Structure in Chemistry, Biology, Physics and Technology

ISBN

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ISSN

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e-ISSN

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Počet stran výsledku

1

Strana od-do

58-58

Název nakladatele

R. Kuzel

Místo vydání

Praha

Místo konání akce

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Datum konání akce

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Typ akce podle státní příslušnosti

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Kód UT WoS článku

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