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(a) Accuracy of calculated pKa from implicit solvent pH-REX CPHMD simulations is similar to that of explicit solvent results, and (b) both sets of calculated pKa values are highly correlated with each other. (c) Calculated pKa values from explicit solvent pH-REX CPHMDMSλD simulations using the CHARMM36 force field result in improved correlation with experimental pKa values. All simulations were initiated using both closed and open structures.
