with OpenEye Toolkits, otherwise retaining the same protocol. The change in charging scheme essentially made g1 slightly less polar, thus we thought this would result in less favorable binding to exoOA. However, that was not the case, the resulting binding free energy was slightly more negative at -8.813 ± 0.070 kcal/mol compared to our submitted prediction of -7.629 ± 0.090 kcal/mol.