Detailed Information on Publication Record
2004
Theoretical Study of 31P chemical shielding tensors in B-DNA
PRECECHTELOVA, Jana, Marketa MUNZAROVA and Vladimir SKLENARBasic information
Original name
Theoretical Study of 31P chemical shielding tensors in B-DNA
Name in Czech
Teoreticke studium tenzoru 31P chemickeho stineni v B-DNA
Authors
PRECECHTELOVA, Jana (203 Czech Republic), Marketa MUNZAROVA (203 Czech Republic) and Vladimir SKLENAR (203 Czech Republic, guarantor)
Edition
Materials Structure, Praha, The Czech and Slovak Cryst. Assoc. 2004, 1211-5894
Other information
Language
English
Type of outcome
Článek v odborném periodiku
Field of Study
10403 Physical chemistry
Country of publisher
Czech Republic
Confidentiality degree
není předmětem státního či obchodního tajemství
References:
RIV identification code
RIV/00216224:14310/04:00010998
Organization unit
Faculty of Science
Keywords in English
NMR; DFT; 31P chemical shielding;B-DNA; isotropis chemical shielding; chemical shielding anisotropy; sugar-phosphate backbone
Tags
Změněno: 9/3/2005 10:59, Mgr. Jana Pavlíková Přecechtělová, Ph.D.
V originále
In our work, we apply density functional theory (DFT) to assess the influences of the alpha, zeta and epsilon torsional angles, as well as the OPO bond angle in the sugar-phosphate backbone of B-DNA on 31P chemical shielding. In order to conduct NMR parameter calculations, the deMon-NMR code has been used. Our results reveal, that 31P CSI (isotropic chemical shielding) as well as 31P CSA (chemical shielding anisotropy) increase when either alpha or zeta goes up from 270 degs to 330 degs for the former or from 240 degs to 300 degs for the latter. The range of CSI as a function of both torsional angles is of an order of only a few ppm. On the contrary, CSA changes within 30 ppm in the case of alpha and within 10 ppm in the case of zeta. The larger ranges of CSI/CSA obtained for alpha (compared with zeta) indicate higher sensitivity of the 31P chemical shielding to the alpha torsional angle. The plots of CSI/CSA against alpha (zeta) show that the trends of CSI/CSA obtained for various values of zeta=240-300 degs (alpha=270-330 degs) are shifted to higher values when zeta (alpha) increases from 240 degs to 300 degs (from 270 degs to 330 degs). Interestingly, changes in CSI introduced by the epsilon torsional angle are comparable with those introduced by alpha and zeta. However, epsilon leaves CSA almost unaffected. Furthermore, we have uncovered that the trend in the dependence of CSI on alpha correlates with changes in the OPO bond angle caused by changing the alpha torsional angle.
In Czech
V nasi praci aplikujeme metodu funkcionalu hustoty (DFT) na vypocty tenzoru 31P chemickeho stineni v cukr-fosfatove pateri B-DNA. Cilem techto vypoctu je zhodnotit vliv velikosti torznich uhlu alfa, zeta a epsilon a vazebneho uhlu OPO na 31P isotropni chemicke stineni (CSI) a na anizotropii chemickeho stineni (CSA), ktere byly ziskany pomoci programu deMon. Vysledky ukazuji, ze 31P CSI i 31P CSA vzrustaji, jestlize alfa (zeta) roste z 270 na 330 stupnu (z 240 na 300 stupnu). CSI se v zavislosti na obou torznich uhlech pohybuje v rozmezi radu jen nekolika ppm. Naproti tomu dosahuji zmeny CSA az 30 ppm v pripade uhlu alfa a az 10 ppm v pripade uhlu zeta.. Toto vetsi rozmezi hodnot CSI/CSA ziskane pro uhel alfa (ve srovnani s uhlem zeta) ukazuje na vetsi citlivost 31P chemickeho stineni vuci torznimu uhlu alfa. Z grafu zavislosti CSI/CSA na alfa (zeta) lze videt, ze trendy CSI/CSA ziskane pro ruzne hodnoty uhlu zeta=240-300 stupnu (alfa=270-330 stupnu) jsou posunuty k vyssim hodnotam, jestlize zeta (alfa) roste z 240 na 300 stupnu (z 270 na 330 stupnu). Pozoruhodne je take to, ze zmeny v CSI vyvolane torznim uhlem epsilon jsou srovnatelne s temi, ktere pochazi od uhlu alfa a zeta. Naproti tomu zustava CSA uhlem epsilon temer neovlivnena. Z vypoctu dale plyne, ze trend zavislosti CSA na alfa koreluje se zmenami v OPO torznim uhlu, ke ktery pri obmenach torzniho uhlu alfa dochazi.
Links
| LN00A016, research and development project |
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