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. Author manuscript; available in PMC: 2021 Mar 10.
Published in final edited form as: J Chem Theory Comput. 2020 Feb 26;16(3):1806–1815. doi: 10.1021/acs.jctc.9b00868

Figure 4.

Figure 4.

Thermodynamic cycle utilized in the alchemical simulations. ΔGwat and ΔGbil are calculated as the sum of the individual deprotonation steps shown in Figure 3.