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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F10%3A00040633%21RIV11-MSM-14310___
rdf:type
n12:Vysledek skos:Concept
dcterms:description
A comprehensive quantum chemical analysis of the influence of backbone torsion angles on 31P chemical shifts in DNAs has been carried out. An extensive DFT study employed snapshots obtained from the molecular dynamics simulation of [d(CGCGAATTCGCG)]2 to construct geometries of a hydrated dimethyl phosphate, which was used as a model for the phosphodiester linkage. Our calculations provided differences of 2.1 +/- 0.3 and 1.6 +/- 0.3 ppm between the BI and BII chemical shifts in two B-DNA residues of interest, which is in a very good agreement with the difference of 1.6 ppm inferred from experimental data. A more negative 31P chemical shift for a residue in pure BI conformation compared to residues in mixed BI/BII conformation states is provided by DFT, in agreement with the NMR experiment. Statistical analysis of the MD/DFT data revealed a large dispersion of chemical shifts in both BI and BII regions of DNA structures. 31P chemical shift ranges within 3.5 +/- 0.8 ppm in the BI region and within 4. A comprehensive quantum chemical analysis of the influence of backbone torsion angles on 31P chemical shifts in DNAs has been carried out. An extensive DFT study employed snapshots obtained from the molecular dynamics simulation of [d(CGCGAATTCGCG)]2 to construct geometries of a hydrated dimethyl phosphate, which was used as a model for the phosphodiester linkage. Our calculations provided differences of 2.1 +/- 0.3 and 1.6 +/- 0.3 ppm between the BI and BII chemical shifts in two B-DNA residues of interest, which is in a very good agreement with the difference of 1.6 ppm inferred from experimental data. A more negative 31P chemical shift for a residue in pure BI conformation compared to residues in mixed BI/BII conformation states is provided by DFT, in agreement with the NMR experiment. Statistical analysis of the MD/DFT data revealed a large dispersion of chemical shifts in both BI and BII regions of DNA structures. 31P chemical shift ranges within 3.5 +/- 0.8 ppm in the BI region and within 4.
dcterms:title
Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations
skos:prefLabel
Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations
skos:notation
RIV/00216224:14310/10:00040633!RIV11-MSM-14310___
n3:aktivita
n11:Z n11:S n11:P
n3:aktivity
P(IAA500040903), P(LC06030), S, Z(MSM0021622413)
n3:cisloPeriodika
48
n3:dodaniDat
n6:2011
n3:domaciTvurceVysledku
n4:2066475 n4:8473390 n4:3906884 n4:1962604
n3:druhVysledku
n19:J
n3:duvernostUdaju
n7:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
278787
n3:idVysledku
RIV/00216224:14310/10:00040633
n3:jazykVysledku
n14:eng
n3:klicovaSlova
MD DFT nucleic acids NMR phosphorus
n3:klicoveSlovo
n10:MD%20DFT%20nucleic%20acids%20NMR%20phosphorus
n3:kodStatuVydavatele
CZ - Česká republika
n3:kontrolniKodProRIV
[1CC599EE0731]
n3:nazevZdroje
The Journal of the American Chemical Society
n3:obor
n9:CF
n3:pocetDomacichTvurcuVysledku
4
n3:pocetTvurcuVysledku
5
n3:projekt
n8:LC06030 n8:IAA500040903
n3:rokUplatneniVysledku
n6:2010
n3:svazekPeriodika
132
n3:tvurceVysledku
Novák, Petr Sklenář, Vladimír Munzarová, Markéta Kaupp, Martin Přecechtělová, Jana
n3:zamer
n18:MSM0021622413
s:issn
0002-7863
s:numberOfPages
10
n16:organizacniJednotka
14310