Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00067940" target="_blank" >RIV/00216224:14740/13:00067940 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00392513
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/ct300488y?prevSearch=%255BContrib%253A%2BMunzarova%255D&searchHistoryKey=" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/ct300488y?prevSearch=%255BContrib%253A%2BMunzarova%255D&searchHistoryKey=</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct300488y" target="_blank" >10.1021/ct300488y</a>

Result language
angličtina
Original language name
Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations
Original language description
This work addresses the question of the ability of the MD/DFT approach to reproduce sequence trend in 31P chemical shifts (delta_P) in the backbone of nucleic acids. delta_P for [d(CGCGAATTCGCG)]2 have been computed using DFT calculations on model compounds with geometries cut out of snapshots of classical molecular dynamics (MD) simulations. The values of 31P chemical shifts for two distinct B-DNA subfamilies BI and BII, delta_P/BI and delta_P/BII, have been determined as averages over the BI and BII subparts of the MD trajectory. This has been done for various samplings of MD trajectory and for two sizes of both the model and the solvent embedding. For all of the combinations of trajectory sampling, model size, and embedding size, sequence dependenceof delta_P/BI in the order of 0.4?0.5 ppm has been obtained.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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