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deGrootLab / pka_prediction_2023 Public

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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.

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