Article ID: 998 - Last Modified: December 4, 2010
What's the difference between the pKa values produced by Epik in query mode and in scan (sequential) mode?
The pKa 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 pKa values for successive removal of protons. The two differ because adding or removing protons causes the pKa 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
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