Dear PhenixBB, I’m interested in software that estimates the pKa values of groups within ligands. I understand that the new QM-based programs in phenix have been used to estimate the pKa values of amino acids and small molecules (see Table 1 of https://pmc.ncbi.nlm.nih.gov/articles/PMC11301759/), but I’m unsure whether pKa estimation is part of the standard output of these programs. So, I guess my question is whether there is a phenix program (eLBOW, QMR?) that outputs the pKa values of titratable groups in ligands? If not, would the developers be interested in making one? Sincerely, Jack Tanner ----------------------- John J. Tanner University of Missouri Curators’ Distinguished Professor Department of Biochemistry University of Missouri 117 Schweitzer Hall 503 S College Avenue Columbia, MO 65211 Phone: 573-884-1280 Email: [email protected]mailto:[email protected] https://cafnrfaculty.missouri.edu/tannerlab/ Lab: Schlundt Annex rooms 3,6,9, 203B, 203C Office: Schlundt Annex 203A