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

J 2000

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

CZERNEK, Jiří, Radovan FIALA and Vladimír SKLENÁŘ

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

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

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

Abstract

V originále

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

Citovat

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.

@article{330412,
   author = {Czernek, Jiří and Fiala, Radovan and Sklenář, Vladimír},
   article_location = {San Diego},
   article_number = {1},
   keywords = {NMR; chemical shielding tensor; ab initio calculations; purines; pyrimidines; TROSY; relaxation},
   language = {eng},
   issn = {1090-7807},
   journal = {Journal of Magnetic Resonance},
   title = {Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs},
   volume = {145},
   year = {2000}
}

TY  - JOUR
ID  - 330412
AU  - Czernek, Jiří - Fiala, Radovan - Sklenář, Vladimír
PY  - 2000
TI  - Hydrogen Bonding Effects on the N-15 and H-1 Shielding Tensors in Nucleic Acid Base Pairs
JF  - Journal of Magnetic Resonance
VL  - 145
IS  - 1
SP  - 142
EP  - 142
PB  - Academic Press
SN  - 10907807
KW  - NMR
KW  - chemical shielding tensor
KW  - ab initio calculations
KW  - purines
KW  - pyrimidines
KW  - TROSY
KW  - relaxation
N2  - 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.
ER  -

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

Detailed Information on Publication Record