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Date of Award
Restricted Thesis: Campus only access
Bachelor of Science
Dr. Carol Parish
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.
Remmert, Sarah Marie, "A conformational analysis of trimeric cross-linking reagents for HIV-1 gp4 1 inhibitors" (2007). Honors Theses. 196.