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. Author manuscript; available in PMC: 2019 Nov 6.
Published in final edited form as: J Chem Theory Comput. 2019 Sep 17;15(10):5543–5562. doi: 10.1021/acs.jctc.9b00401

Figure 8:

Figure 8:

Left: Wu and Kofke overlap metrics between the end-states of ΔA(aq)MMQMMM(A). Right: Wu and Kofke Π metrics. Each dot corresponds to one of the molecules in the solvation test set. The line passes through the mean value. The vertical bars are the standard deviation.