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

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.

Grantor dc:publisher.institution

Department of Computer Science

Year dc:date.issued

2010

Author dc:creator

• Boscaino, Annalisa

Advisor dc:contributor.advisor

• Naidoo, Kevin J

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/11427/12231

OAI identifier oai:identifier

oai:open.uct.ac.za:11427/12231