Figure 10.

Thermodynamic cycle used to compute binding free energies by the alchemical method. The ligand is white when noninteracting and orange when interacting. The paper clip indicates that restraints are applied, as discussed in the text. The target ΔG₀ of binding is indicated in red, other real or alchemical free energies are in black. Reproduced with permission from ref (167). Copyright 2016 The Royal Society of Chemistry.