This repository contains structures and data used in making "Accurately Predicting Protein pKa Values Using Nonequilibrium Alchemy", doi: 10.1021/acs.jctc.3c00721

Note that the experimental values listed in the SI of the manuscript for PDB:1CLB are incorrect. The correct values are listed in the full_computed_pka.dat file; these were the ones used in all analysis.