C-13 Chemical Shifts – Structure Relationships In Nucleic Acids

NOVÁK, Petr, Vladimír SKLENÁŘ and Radovan FIALA. C-13 Chemical Shifts – Structure Relationships In Nucleic Acids. In 24th NMR Valtice - Central European NMR Meeting. 2009. ISBN 978-80-86441-40-5.

Basic information

Original name

C-13 Chemical Shifts – Structure Relationships In Nucleic Acids

Name in Czech

Vztah struktury a chemických posunů C-13 v nukleových kyselinách

Authors

NOVÁK, Petr, Vladimír SKLENÁŘ and Radovan FIALA

Edition

24th NMR Valtice - Central European NMR Meeting, 2009

---

Other information

Language

English

Type of outcome

Konferenční abstrakt

Field of Study

10600 1.6 Biological sciences

Country of publisher

Czech Republic

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Organization unit

Faculty of Science

ISBN

978-80-86441-40-5

Keywords (in Czech)

NMR spektroskopie, nukleové kyseliny, struktura, chemický posun

Keywords in English

NMR spectroscopy, nucleic acids, structure, chemical shift

Tags

International impact

---

Abstract

V originále

We have calculated the chemical shifts of carbon nuclei in nucleic acid bases. The structural dependent part of the 13C chemical shifts was calculated as a sum of the contributions of the ring current shift, magnetic anisotropy (calculated by program NUCHEMICS), and the electric field effect (calculated by program MOLMOL). The calculated contributions were added to the experimental shift values of free mononucleotide triphosphates assumed to be free of the effects of stacking and base-pairing interactions. The resulting chemical shifts were found to be rather sensitive to even slight structural changes. This confirms that 13C shifts are sensitive monitors of structural features, on the other hand, it makes obtaining good agreement with experimental shift values difficult.

In Czech

Chemické posuny uhlíku C-13 v bázích nukleových kyselin byly spočteny na základě semiempirických přízpěvků kruhových proudů, magnetické anizotropie, elektrického pole a vodíkové vazby. Výsledky jsou porovnávány s experimentálními daty.

---

Links

LC06030, research and development project	Name: Biomolekulární centrum Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular centre
MSM0021622413, plan (intention)	Name: Proteiny v metabolismu a při interakci organismů s prostředím Investor: Ministry of Education, Youth and Sports of the CR, Proteins in metabolism and interaction of organisms with the environment