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. Author manuscript; available in PMC: 2023 Jan 30.
Published in final edited form as: J Chem Theory Comput. 2018 Feb 3;14(2):1020–1032. doi: 10.1021/acs.jctc.7b00756

Figure 4:

Figure 4:

The difference of the ΔGpolarsolv, computed using the traditional 2ε dielectric model (ΔΔGpolarsolv) of the in vacuo and solvent minimized structures is plotted as a function of the difference of the number of salt-bridges in those structures. Left plot corresponds to GBIS and the right plot corresponds to explicit solvent (TIP3P). The quality of the linear fit (dotted red line) is quantified by the square of Pearson coefficient (r2).