The Pearson correlation coefficients revealed a similar trend; for aspartate and lysine, the adjusted MD-based estimate gave values of 0.81 ± 0.04 and 0.48 ± 0.12, respectively, performing as well or better than the alternative approaches (PB: 0.61 ±0.16 and 0.52 ±0.13; EM (PropKa): 0.67 ± 0.08 and -0.09 ± 0.19). For glutamate, weaker correlations (0.33±0.19) were evident. Regardless of the method, the highest correlations were for aspartate, where the experimental pK a values had the largest dynamic range, while the weakest correlations were for lysine, where the dynamic range of the experimental values was narrower.