Muscimol hydration and vibrational spectroscopy - The impact of explicit and implicit water

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00559924" target="_blank" >RIV/61388963:_____/22:00559924 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.molliq.2022.119870" target="_blank" >https://doi.org/10.1016/j.molliq.2022.119870</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2022.119870" target="_blank" >10.1016/j.molliq.2022.119870</a>

Result language
angličtina
Original language name
Muscimol hydration and vibrational spectroscopy - The impact of explicit and implicit water
Original language description
The presented study focuses on the interaction of the well-known neurotoxin muscimol with water. Two approaches for the water solvent are applied the explicit and the implicit. The muscimol-water clusters were obtained by the molecular dynamics simulations and the first solvation shell was kept for further studies. Implicit water was mimicked via the polarized continuum model (PCM). All three tautomeric forms of the free muscimol molecule are considered in the calculations. The combined theoretical and experimental vibrational IR and Raman studies determined the stability of the prevailing zwitterion form in water. We proved that water molecules in the first solvation shell are crucial for the correct prediction of structural and spectroscopic parameters of muscimol due to its ability to form strong hydrogen bonds. We believe that our findings will shed some light on the binding preferences of muscimol with the caminobutyric acid (GABA) receptor.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/EF16_019%2F0000729" target="_blank" >EF16_019/0000729: Chemical biology for drugging undruggable targets</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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