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Titration curves of the free BZ molecule obtained from constant‐pH simulations with three non‐bonded interaction calculation schemes: (A) cutoff, (B) PME and (C) IPS methods. The x axes represent pH and the y‐axes represent the fraction of deprotonated BZ, f d. Solid lines represent the deprotonated fraction estimated with the Henderson‐Hasselbach equation using the estimated pK a values. Blue dots are obtained from the constant‐pH simulations.
