Why pKa calculations?
Although pKa calculations may not seem like the most routine applications for demonstrating continuum electrostatics concepts, they have important scientific and pedagogic value. From a scientific standpoint, pKa values are important determinants of biomolecular (particularly enzymatic) function and can be used to assess functional activity and identify active sites. From a pedagogical perspective, pKa calculations require all of the important continuum electrostatics concepts and therefore serve as a “self-contained” introduction to solvation and binding energies.
