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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA13-24880S" target="_blank" >GA13-24880S: Struktura a vlastnosti modifikovaných složek nukleových kyselin</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

CrystEngComm

ISSN

1466-8033

e-ISSN

—

Svazek periodika

16

Číslo periodika v rámci svazku

29

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

6756-6764

Kód UT WoS článku

000339172600030

EID výsledku v databázi Scopus

—