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Molecular simulations of dendritic molecules : a study of PAMAM and phenyl-acetylene dendrimers

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1928/11137

Molecular simulations of dendritic molecules : a study of PAMAM and phenyl-acetylene dendrimers

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Title: Molecular simulations of dendritic molecules : a study of PAMAM and phenyl-acetylene dendrimers
Author: Fleharty, Mark
Advisor(s): Luan, Shuang
Committee Member(s): Evans, Deborah
Stefanovic, Darko
Department: University of New Mexico. Dept. of Computer Science
Subject(s): dendrimer
optimization
monte carlo
dendmol
LC Subject(s): Dendrimers--Computer simulation.
Monte Carlo method.
Degree Level: Masters
Abstract: Dendrimers are branched molecules that often have chemical properties similar to proteins and other large organic molecules. Dendrimers presently have applications as reactive surfaces for catalysis, and as hosts for drug delivery. Computer simulations of dendritic molecules are difficult due to their relatively large size and the tendency of atoms within a dendrimer to come within very close proximity to each other. The large number of steric interactions makes modeling of dendrimers difficult due to unphysically high energies that arise when a modeler attempts to construct a starting dendrimer from which to minimize its energy. Here we present Dendmol, a code that uses rigid body mechanics and a Monte Carlo method to set up the initial conditions for a dendrimer and present our findings. We found that this method is able to rapidly find conformations of dendrimers that can be readily placed into molecular mechanics, and molecular dynamics codes for further study of the dendrimer.
Graduation Date: July 2010
URI: http://hdl.handle.net/1928/11137

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