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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 11:

Figure 11:

(a) Schematic diagram of the thermodynamic cycle for DDM. The binding free energy between receptor R and ligand L stands for ΔGo. The binding free energy is calculated by ΔGo=ΔGrestrRLΔGdecouplRL+ΔGrestrR+L+ΔGdecouplR+L. (b) The modified thermodynamic path of DDM. The binding free energy is calculated by ΔGo=ΔGdecoupliRLΔGrestrRΔGdecoupl2RL+ΔGrestrR+L+ΔGdecouplR+L..