DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA
Original language description
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
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
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)
Others
Publication year
2003
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Materials Structure in Chemistry, Biology, Physics and Technology
ISBN
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ISSN
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e-ISSN
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Number of pages
1
Pages from-to
58-58
Publisher name
R. Kuzel
Place of publication
Praha
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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