About: Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study     Goto   Sponge   Distinct   Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

AttributesValues
rdf:type
Description
  • Density functional theory (DFT) has been applied to study the conformational dependence of 31P chemical shift tensors in B-DNA. The gg and gt conformations of backbone phosphate groups representing BI- and BII-DNA have been examined. Calculations have been carried out on static models of dimethyl phosphate (dmp) and dinucleoside-3',5'-monophosphate with bases replaced by hydrogen atoms in vacuo as well as in an explicit solvent. Trends in 31P chemical shift anisotropy (CSA) tensors with respect to the backbone torsion angles alpha, zeta, beta, and epsilon are presented. Although these trends do not change qualitatively upon solvation, quantitative changes result in the reduction of the chemical shift anisotropy. For and in the range from 270 deg to 330 deg and from 240 deg to 300 deg, respectively, the delta22 and delta33 principal components vary within as much as 30 ppm, showing a marked dependence on backbone conformation.
  • Density functional theory (DFT) has been applied to study the conformational dependence of 31P chemical shift tensors in B-DNA. The gg and gt conformations of backbone phosphate groups representing BI- and BII-DNA have been examined. Calculations have been carried out on static models of dimethyl phosphate (dmp) and dinucleoside-3',5'-monophosphate with bases replaced by hydrogen atoms in vacuo as well as in an explicit solvent. Trends in 31P chemical shift anisotropy (CSA) tensors with respect to the backbone torsion angles alpha, zeta, beta, and epsilon are presented. Although these trends do not change qualitatively upon solvation, quantitative changes result in the reduction of the chemical shift anisotropy. For and in the range from 270 deg to 330 deg and from 240 deg to 300 deg, respectively, the delta22 and delta33 principal components vary within as much as 30 ppm, showing a marked dependence on backbone conformation. (en)
Title
  • Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study
  • Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study (en)
skos:prefLabel
  • Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study
  • Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbobe: A DFT Study (en)
skos:notation
  • RIV/00216224:14310/07:00021992!RIV10-MSM-14310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC06030), Z(MSM0021622413)
http://linked.open...iv/cisloPeriodika
  • 12
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 447219
http://linked.open...ai/riv/idVysledku
  • RIV/00216224:14310/07:00021992
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • NMR chemical shift tensor 31P nucleic acids (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • CZ - Česká republika
http://linked.open...ontrolniKodProRIV
  • [982EB43243E1]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 111
http://linked.open...iv/tvurceVysledku
  • Novák, Petr
  • Sklenář, Vladimír
  • Munzarová, Markéta
  • Přecechtělová, Jana
http://linked.open...n/vavai/riv/zamer
issn
  • 1520-6106
number of pages
http://localhost/t...ganizacniJednotka
  • 14310
Faceted Search & Find service v1.16.118 as of Jun 21 2024


Alternative Linked Data Documents: ODE     Content Formats:   [cxml] [csv]     RDF   [text] [turtle] [ld+json] [rdf+json] [rdf+xml]     ODATA   [atom+xml] [odata+json]     Microdata   [microdata+json] [html]    About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data] Valid XHTML + RDFa
OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 82 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software