What's the difference between the pK_a values produced by Epik in query mode and in scan (sequential) mode?

The pK_a values produced by Epik in query mode are the values for removal of a proton from a particular atom of the molecule in its current form (or at the specified pH). In scan mode, Epik generates pK_a values for successive removal of protons. The two differ because adding or removing protons causes the pK_a values for all of the other ionizable sites to change. Query mode is useful for determining which site is most likely to be ionized at a given pH; scan mode is useful for generating a titration curve.

Keywords: Epic, acidity constant, pKa

Back to Search Results