Előadó: Pothoczki Szilvia (Wigner FK)
Előadásának címe: Hydration of saccharide molecules
Dátum: 2026. március 24. kedd, 10 óra
Helyszín: 1-es épület tanácsterem
Összefoglaló:
Saccharides (carbohydrates) are essential biomolecules whose basic building blocks are monosaccharides. Although monosaccharides are generally considered hydrophilic compounds, they have substantial hydrophobicity that varies with their structure. The competition of the intramolecular H-bonds with the intermolecular ones, which are formed between the monosaccharide and the water molecules, along with the hydrophobic interactions, determines the solvation shell of these molecules.
In this presentation, various isomers of D-glucose are considered whose molecular structures are very similar, yet their basic properties, such as water solubility, can differ significantly. We have calculated various properties that characterize the hydration of the monosaccharide molecules and reveal their differences. Using classical and ab initio molecular dynamics simulations provides a very strong base for our results. The second part of the talk will focus on a more complex oligosaccharide, the hydration properties of the cyclodextrin molecule.
