How can I use the Protein Preparation Wizard to generate ionization and tautomeric states if I don't have an Epik license?

You can use LigPrep with the Ionizer and Tautomerizer to generate states for a ligand if you do not have an Epik license. First, create an entry that includes only the ligand (or other molecule) from your protein structure, then run LigPrep to generate ionization and tautomeric states, with Ionizer selected for generating states in the LigPrep panel. (You can also run the Ionizer and the Tautomerizer from the command line on Linux—see the LigPrep User Manual for details.) When you have decided on the most appropriate ligand state, use the build tools to modify the ligand in the original complex to match the chosen ionization and tautomeric state.

Keywords: ioniser, ionizer, tautomeriser, Tautomerizer, protein preparation, wizard, ligprep, epik, license

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