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. Author manuscript; available in PMC: 2019 Dec 27.
Published in final edited form as: J Chem Inf Model. 2019 Nov 14;59(11):4821–4832. doi: 10.1021/acs.jcim.9b00754

Figure 1: Simulated titration data for the model alanine pentapeptides in solution.

Figure 1:

Unprotonated fraction as a function of pH for Asp (a), Glu (b), and His (c). Green curves are the best fits to the HH equation. The calculated pKa’s based on all five sets of titration data and the fitting errors are shown.