Abstract (Smarra)

Predicting the pK_a’s of isolated molecules and molecules in proteins

Smarra, Vincent; Boesch, Scott; Wheeler, Ralph

Department of Chemistry and Biochemistry

Duquesne University

The determination of theoretical pK_a’s is the main purpose of this research. The pK_a’s will be calculated using quantum chemical methods with different thermodynamic cycles.  We have selected molecules with found experimental pK_a’s to test. While it is relatively easy to find the pK_a’s of isolated molecules, molecules in proteins prove to be difficult for experimental scientists. To find the pKa of a molecule when in a protein is only a matter of time. Once the pK_a’s of the isolated molecules are able to be accurately calculated, this will be applied to more complex molecules, eventually resulting in the accurate pK_a calculations of molecules when in proteins.