CMSP Seminar (Atomistic Simulation Webinar Series): Water hydrogen bonding around small hydrophobic solutes
Starts 10 Mar 2021 11:00
Ends 10 Mar 2021 12:00
Central European Time
It is well known that molecular solutes have a strong influence on the structural and dynamic properties of the surrounding water. In our recent study, we identified the presence of enhanced water-hydrogen bonding in the vicinity of hydrophobic solutes using both IR spectroscopy and ab-initio molecular dynamics simulations. The water molecules involved in the strengthened hydrogen bonds were shown to exhibit extensive structural ordering and restricted mobility. We observed that a single pair of water molecules can form stronger hydrogen bonds with each other when not surrounded by intercalating water molecules. In this talk, we present simulation results that reveal a simple mechanistic picture of the hydrogen bond strengthening around small hydrophobic solutes.
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