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The thermodynamic cycle used in double decoupling method (DDM).
ΔGbind is the (absolute) binding free energies. ΔGrest −on, ΔGrest −off, ΔGelec −off and ΔGvdw −off are free energy changes due to applying and releasing the restraint and to turning-off electrostatic and vdW interactions, respectively. Superscript ‘C’ and ‘G’ respectively denote the host-guest complex and guest-only. ΔPΔV is the work associated with pressure and volume differences between the top and bottom paths.
