Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs

CZERNEK, Jiří, Radovan FIALA and Vladimír SKLENÁŘ. Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs. Journal of Magnetic Resonance. San Diego: Academic Press, 2000, vol. 145, No 1, p. 142-287. ISSN 1090-7807.

Basic information

• Original name: Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs
• Authors: CZERNEK, Jiří (203 Czech Republic), Radovan FIALA and Vladimír SKLENÁŘ (203 Czech Republic, guarantor).
• Edition: Journal of Magnetic Resonance, San Diego, Academic Press, 2000, 1090-7807.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10403 Physical chemistry
• Country of publisher: United States of America
• Confidentiality degree: is not subject to a state or trade secret
• Impact factor: Impact factor: 2.150
• RIV identification code: RIV/00216224:14310/00:00002322
• Organization unit: Faculty of Science
• UT WoS: 000088055100015
• Keywords in English: NMR; chemical shielding tensor; ab initio calculations; purines; pyrimidines; TROSY; relaxation
• Tags: Ab initio calculations, chemical shielding tensor, NMR, purines, pyrimidines, relaxation, TROSY

Abstract

The results of systematic ab initio calculations of 15N and 1H chemical shielding tensors in the GC base pair as a function of hydrogen bond length are presented for the first time. The hydrogen bond length characterized by the distance rNHN between purine N1 and pyrimidine N3 was varied between 2.57 and 3.50 A; and the chemical shift tensors were calculated by the sum-over-states density functional perturbation theory. It is shown that the hydrogen bond length has a strong effect on the chemical shielding tensor of both imino proton and nitrogen, on their orientation and, as a consequence, also on the relaxation properties of both nuclei. For a nitrogen nucleus not involved in hydrogen bonding, the shielding tensor is nearly axially symmetric and almost collinear with the bond vector. As the length of the hydrogen bond decreases, the least shielding component deflects from the N-H vector and the shielding tensor becomes increasingly asymmetric. The significance of the presented results for the analysis of relaxation data and the efficiency of TROSY effects together with a summary of the relevant shielding parameters is presented and discussed.

Links

• GA203/99/0311, research and development project: Name: Studium dynamiky oligonukleotidů pomocí NMR spektroskopie

Investor: Czech Science Foundation, Nuclear magnetic resonance studies of oligonucleotide dynamics

• MSM 143100005, plan (intention): Name: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Investor: Ministry of Education, Youth and Sports of the CR, Biomolecular Structure-function Relationships and their role in the Metabolism

• VS96095, research and development project: Name: Laboratoř struktury a dynamiky biomolekul

Investor: Ministry of Education, Youth and Sports of the CR, Laboratory of Structure and Dynamics of Biomolecules