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 a Vladimír SKLENÁŘ

Základní údaje

Originální název

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

Autoři

CZERNEK, Jiří; Radovan FIALA a Vladimír SKLENÁŘ

Vydání

Journal of Magnetic Resonance, San Diego, Academic Press, 2000, 1090-7807

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 2.150

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/00:00002322

Organizační jednotka

Přírodovědecká fakulta

UT WoS

000088055100015

Klíčová slova anglicky

NMR; chemical shielding tensor; ab initio calculations; purines; pyrimidines; TROSY; relaxation

Štítky

Ab initio calculations, chemical shielding tensor, NMR, purines, pyrimidines, relaxation, TROSY

Změněno: 20. 6. 2008 12:52, prof. RNDr. Vladimír Sklenář, DrSc.

Anotace

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.

Návaznosti

GA203/99/0311, projekt VaV

Název: Studium dynamiky oligonukleotidů pomocí NMR spektroskopie

Investor: Grantová agentura ČR, Studium dynamiky oligonukleotidů pomocí NMR spektroskopie

MSM 143100005, záměr

Název: Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Strukturně-funkční vztahy biomolekul a jejich role v metabolismu

VS96095, projekt VaV

Název: Laboratoř struktury a dynamiky biomolekul

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Laboratoř struktury a dynamiky biomolekul

Citovat

CZERNEK, Jiří; Radovan FIALA a 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, roč. 145, č. 1, s. 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 a 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, roč.~145, č.~1, s.~142-287. ISSN~1090-7807.

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