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Date of Award

Spring 2007

Document Type

Restricted Thesis: Campus only access

Degree Name

Bachelor of Science



First Advisor

Dr. Carol Parish

Second Advisor

Dr. Michael C. Leopold


Nine potential cross-linking reagents for inhibitors of HIV viral membrane protein gp41 were characterized by classical mechanical conformational searching techniques using the Schriidinger software package. Mixed low mode and Monte Carlo searching techniques were performed to exhaustively sample the OPLS2005 and MM3 GBSA(water) potential energy surfaces of C3 symmetric trisubstituted cyclohexane and benzene derivatives. Geometric structure, molecular length, and hydrogen bonding patterns were analyzed for the compounds and compared to temperature dependent NMR studies.