Computer simulations of Fréchet dendrimers in solutions

Doctoral Thesis

2005

Permanent link to this Item
http://hdl.handle.net/11427/6363
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thesis_sci_2005_simpson_s_c.pdf (17.25 MB)
Authors
Simpson, Stephen Charles
Supervisors
Naidoo, Kevin
Moss, John R
Journal Title
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Publisher
Publisher

University of Cape Town

Department
Department of Chemistry
Faculty
Faculty of Science
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Abstract
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.
Description

Includes bibliographical references (leaves 187-210).

Keywords
Chemistry

Reference:

Simpson, S. 2005. Computer simulations of Fréchet dendrimers in solutions. University of Cape Town.

Collections
PhD / Doctoral