Wednesday, July 11, 2012

Abstract (Smarra)


Predicting the pKa’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 pKa’s is the main purpose of this research. The pKa’s will be calculated using quantum chemical methods with different thermodynamic cycles.  We have selected molecules with found experimental pKa’s to test. While it is relatively easy to find the pKa’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 pKa’s of the isolated molecules are able to be accurately calculated, this will be applied to more complex molecules, eventually resulting in the accurate pKa calculations of molecules when in proteins.

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