13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F03%3A00009362" target="_blank" >RIV/00216224:14310/03:00009362 - 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

13C and 15N Chemical Shifts in Deoxyribonucleosides as Studied by DFT

Original language description

13C AND 15N CHEMICAL SHIFTS IN DEOXYRIBONUCLEOSIDES AS STUDIED 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 The influence of the base orientation on 13C and 15N isotropic chemical shifts in deoxyribonucleosides has been explored at the DFT level of theory. Molecular geometries of studied models have been optimized with all dihedral angles fixed to their averageexperimental values as found in BI-DNA. The comparison of results obtained to available experimental data for C1?, C2? and N9 showed the necessity of deliberating other geometrical features which may be responsible for the observed trends. Therefore, theeffect of the sugar pucker, the hydroxymethyl group rotation and hydrogen bonding has also been investigated. Changes in chemical shifts caused by the rotation about the glycosidic bond have already been reported [1] but we wished to con

Czech name

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Czech description

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Type

D - Article in proceedings

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

2003

Confidentiality

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

Article name in the collection

18th NMR Valtice

ISBN

80-210-3092-5

ISSN

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e-ISSN

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Number of pages

1

Pages from-to

11-11

Publisher name

Masarykova univerzita v Brne

Place of publication

Brno

Event location

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Event date

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Type of event by nationality

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UT code for WoS article

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