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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F04%3A00010998%21RIV08-MSM-14310___
rdf:type
n15:Vysledek skos:Concept
dcterms:description
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- 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 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-
dcterms:title
Theoretical Study of 31P chemical shielding tensors in B-DNA Theoretical Study of 31P chemical shielding tensors in B-DNA Teoreticke studium tenzoru 31P chemickeho stineni v B-DNA
skos:prefLabel
Theoretical Study of 31P chemical shielding tensors in B-DNA Teoreticke studium tenzoru 31P chemickeho stineni v B-DNA Theoretical Study of 31P chemical shielding tensors in B-DNA
skos:notation
RIV/00216224:14310/04:00010998!RIV08-MSM-14310___
n5:strany
36-37
n5:aktivita
n12:P
n5:aktivity
P(LN00A016)
n5:cisloPeriodika
1
n5:dodaniDat
n16:2008
n5:domaciTvurceVysledku
n9:2066475 n9:1962604 n9:3906884
n5:druhVysledku
n14:J
n5:duvernostUdaju
n8:S
n5:entitaPredkladatele
n17:predkladatel
n5:idSjednocenehoVysledku
590172
n5:idVysledku
RIV/00216224:14310/04:00010998
n5:jazykVysledku
n13:eng
n5:klicovaSlova
NMR; DFT; 31P chemical shielding; B-DNA; isotropis chemical shielding; chemical shielding anisotropy; sugar-phosphate backbone
n5:klicoveSlovo
n11:31P%20chemical%20shielding n11:sugar-phosphate%20backbone n11:isotropis%20chemical%20shielding n11:B-DNA n11:NMR n11:chemical%20shielding%20anisotropy n11:DFT
n5:kodStatuVydavatele
CZ - Česká republika
n5:kontrolniKodProRIV
[114320A780E3]
n5:nazevZdroje
Materials Structure
n5:obor
n6:CF
n5:pocetDomacichTvurcuVysledku
3
n5:pocetTvurcuVysledku
3
n5:projekt
n10:LN00A016
n5:rokUplatneniVysledku
n16:2004
n5:svazekPeriodika
11
n5:tvurceVysledku
Sklenář, Vladimír Munzarová, Markéta Přecechtělová, Jana
s:issn
1211-5894
s:numberOfPages
2
n3:organizacniJednotka
14310