Knowledge Base

Article ID: 998 - Last Modified:

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

Back to Search Results

Was this information helpful?

What can we do to improve this information?


To ask a question or get help, please submit a support ticket or email us at help@schrodinger.com.
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles