Theses and Dissertations

Date of Award


Document Type


Degree Name

Master of Science (MS)



First Advisor

Dr. Evangelia Kotsikorou

Second Advisor

Dr. Frank Dean

Third Advisor

Dr. Jason Parsons


The first reported potent agonist for the GPR119 receptor, a potential target for the treatment of diabetes, is 2-fluoro-4-methanesulfonyl-phenyl-{6-[4-(3-isopropyl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-5-nitro-pyrimidin-4-yl}-amine (AR231453). The dynamic interactions of AR231453 with GPR119 using molecular dynamics simulation are of great interest. However, parameters for AR231453 that describe the behavior of the molecule in the CHARMM force field have not been determined. The following study produces parameters by creating model fragments and compares the produced parameters to quantum calculations. The produced parameters are then further refined within the Visual Molecular Dynamics (VMD) program’s plugin program, the Force Field Toolkit as well as Gaussian 09 and CHARMM. Molecular dynamics simulations are done to study the orientation of AR231453 in a lipid bilayer.


Copyright 2017 John E. Hamilton. All Rights Reserved.

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