Computer simulations of Fréchet dendrimers in solutions

The structure and dynamics of dendrimers in solution are studied through nanosecond atomistic Molecular Dynamics (MD) simulations of explicitly solvated Fréchet dendrimers, generations G1 to G5. The properties of these dendrimers are investigated in four solvent invironments: vacuum and water (representatives of poor solvents), and tetrahydrofuran (THF) and chloroform (representatives of good solvents). To establish the quality of the solvent on the conformation of the dendrimer, additional nanosecond MD simulations fo the dendrimers are performed, from both inititally folded and unfolded conformations.

Grantor dc:publisher.institution

Department of Chemistry

Year dc:date.issued

2005

Author dc:creator

• Simpson, Stephen Charles

Advisors dc:contributor.advisor

• Naidoo, Kevin
• Moss, John R

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/11427/6363

OAI identifier oai:identifier

oai:open.uct.ac.za:11427/6363