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Titration curves of histidine obtained by EDS-HREX constant pH simulation with explicit water molecules. (A) The macroscopic, the total deprotonated fraction of Nδ and Nε, and two microscopic titration curves of (B) Nδ and (C) Nε are illustrated. The average deprotonated fractions of three 1 ns simulations are shown as red dots. The fitted titration curves are shown as solid lines.
