Abstract by Millicent Campbell
Chemistry and Biochemistry
Using molecular modeling to optimize the enzyme-like reactivity of a bifunctional helical peptide catalyst
The development of multifunctional catalysts can enable enzyme-like reactivity by bringing multiple reactive intermediates in proximity of each-other and enabling proximity-accelerated reactivity. Our lab recently demonstrated that an alpha-helical peptide can be used to scaffold multiple catalysts and enable this type of proximity-induced reactivity. In this report, I describe our efforts to optimize the structure and stability of the peptide, solvent, and catalysts using AMBER and GAMESS molecular modeling programs. These effects are investigated in the context of an enantioselective Diels-Alder reaction.