Resolving the hydration of hexacyclic systems using ultrasonic interferometry and computer simulations

Abstract

The major part of this thesis focuses on investigating dynamic hydration behaviour of a series of hexacycylic molecules in water, by using computational techniques validated through ultrasound interferometry experiments. The water taking part to the diffusive motion of the solutes has been characterised by performing mainly time-dependent functions (which allows to simulate hydration numbers) and ring puckering analysis, to understand the conformational features and the role of the functional groups on the flexibility of the solutes.