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. Author manuscript; available in PMC: 2021 Jan 5.
Published in final edited form as: J Comput Chem. 2019 Oct 17;41(1):56–68. doi: 10.1002/jcc.26078

Figure 1:

Figure 1:

Schematic diagram of the thermodynamic cycle for the single decoupling method. The binding free energy between receptor R and ligand L stands for ΔGo. The binding free energy is calculated by ΔGo. The binding free energy is calculated by. ΔGo=ΔGrestrRLΔGdecouplRL+ΔGrestrR+L.