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| 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 previous work [
- 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 previous work [ (en)
- 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 previous work [ (cs)
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| Title
| - DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA
- DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA (en)
- DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA (cs)
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| skos:prefLabel
| - DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA
- DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA (en)
- DFT Investigation of Structure-Chemical Shift Relationships for 13C and 15N in DNA (cs)
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| skos:notation
| - RIV/00216224:14310/03:00009361!RIV08-MSM-14310___
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/00216224:14310/03:00009361
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - DFT; NMR chemical shift; deoxyribonucleosides; DNA; sugar pucker; glycosidic torsion; hydrogen bonding (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...v/mistoKonaniAkce
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| http://linked.open...i/riv/mistoVydani
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| http://linked.open...i/riv/nazevZdroje
| - Materials Structure in Chemistry, Biology, Physics and Technology
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...iv/tvurceVysledku
| - Sklenář, Vladimír
- Munzarová, Markéta
- Přecechtělová, Jana
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| http://linked.open...vavai/riv/typAkce
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| http://linked.open.../riv/zahajeniAkce
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| number of pages
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| http://purl.org/ne...btex#hasPublisher
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| http://localhost/t...ganizacniJednotka
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