31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications.

PŘECECHTĚLOVÁ, Jana, Petr PADRTA, Markéta MUNZAROVÁ and Vladimír SKLENÁŘ. 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications. Journal of Physical Chemistry B. American Chemical Society, vol. 112, No 11, p. 3470-3478. ISSN 1520-6106. 2008.

Basic information

• Original name: 31P Chemical Shift Tensors for Canonical and Non-Canonical Nucleic Acid Conformations: DFT Calculations and NMR Implications.
• Name in Czech: Tenzory 31P chemickeho posunu pro kanonické a nekanonické konformace nukleových kyselin. DFT výpočty a NMR implikace.
• Authors: PŘECECHTĚLOVÁ, Jana (203 Czech Republic), Petr PADRTA (203 Czech Republic), Markéta MUNZAROVÁ (203 Czech Republic) and Vladimír SKLENÁŘ (203 Czech Republic, guarantor).
• Edition: Journal of Physical Chemistry B, American Chemical Society, 2008, 1520-6106.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• Impact factor: Impact factor: 4.189
• RIV identification code: RIV/00216224:14310/08:00026071
• Organization unit: Faculty of Science
• UT WoS: 000253945900027
• Keywords in English: NMR chemical shift tensor 31P nucleic acids RDC
• Tags: International impact, Reviewed

Abstract

31P chemical shift anisotropy (CSA) tensors have been calculated for a set of selected DNA and RNA backbone conformations using density functional theory. The set includes canonical A-RNA, A-DNA, BI-DNA, BII-DNA, ZI-DNA, ZII-DNA as well as four A-RNA-type, seven non-A-RNA-type, and three non-canonical DNA conformations. Hexahydrated dimethyl phosphate has been employed as a model. The 31P chemical shift tensors obtained are discussed in terms of similarities in the behavior observed for gauche-gauche (gg) and gauche-trans (gt) conformations around the PO bonds. We show that torsion angles are major determinants of the isotropic chemical shift. The 31P CSA tensors exhibit considerable variations resulting in large spans of its components. We examine the consequences of the CSA variations for predicting the chemical shift changes upon partial alignment and on the values of CSA order parameters extracted from the analysis of 31P NMR relaxation data.

Abstract (in Czech)

31P chemical shift anisotropy (CSA) tensors have been calculated for a set of selected DNA and RNA backbone conformations using density functional theory. The set includes canonical A-RNA, A-DNA, BI-DNA, BII-DNA, ZI-DNA, ZII-DNA as well as four A-RNA-type, seven non-A-RNA-type, and three non-canonical DNA conformations. Hexahydrated dimethyl phosphate has been employed as a model. The 31P chemical shift tensors obtained are discussed in terms of similarities in the behavior observed for gauche-gauche (gg) and gauche-trans (gt) conformations around the PO bonds. We show that torsion angles are major determinants of the isotropic chemical shift. The 31P CSA tensors exhibit considerable variations resulting in large spans of its components. We examine the consequences of the CSA variations for predicting the chemical shift changes upon partial alignment and on the values of CSA order parameters extracted from the analysis of 31P NMR relaxation data.

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