Dynamics of water molecules and sodium ions in solid hydrates of nucleotides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00430610" target="_blank" >RIV/61388963:_____/14:00430610 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/c4ce00727a" target="_blank" >http://dx.doi.org/10.1039/c4ce00727a</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c4ce00727a" target="_blank" >10.1039/c4ce00727a</a>

Result language
angličtina
Original language name
Dynamics of water molecules and sodium ions in solid hydrates of nucleotides
Original language description
Nuclear magnetic resonance experiments, together with molecular dynamics simulations and NMR calculations, are used to investigate mobility of water molecules and sodium ions in solid hydrates of two nucleotides. The structure of guanosine monophosphatesystem (GMP) is relatively rigid, with a well-ordered solvation shell of the nucleotide, while the water molecules in the uridine monophosphate system (UMP) are shown to be remarkably mobile, even at -80 degrees C. The disorder of water molecules is observed in the C-13, P-31, and Na-23 solid-state NMR experiments as multiple signals for equivalent sites of the nucleotide corresponding to different local arrangements of the solvation shell. Deuterium NMR spectra of the samples recrystallized from D2O also confirm differences in water mobility between the two systems. The experiments were complemented with NMR calculations on an ensemble of structures obtained from DFT molecular dynamics (MD) simulations. The MD simulations confirmed hig
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
CC - Organic chemistry
OECD FORD branch
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Project
<a href="/en/project/GA13-24880S" target="_blank" >GA13-24880S: Structure and Properties of Modified Components of Nucleic Acids</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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