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. Author manuscript; available in PMC: 2020 Dec 30.
Published in final edited form as: J Chem Theory Comput. 2020 May 6;16(6):3689–3698. doi: 10.1021/acs.jctc.0c00258

Figure 1: Convergence of the simulation accuracy.

Figure 1:

(a) and (b) Time series of root-mean-square error (RMSE) and correlation coefficient (R) with respect to the experimental data in the single-pH titrations of the 15 proteins. (c) and (d) Time series of RMSE and R in the replica-exchange titrations of the 15 proteins.