Figure 6:

The ⟨∂U/∂λ⟩_λ profiles for alchemical free energy simulations of three molecular systems in aqueous solution using the concerted scheme and the alchemical transformation pathways summarized in Table 3: the annihilation of diphenyltoluene (DPT/0, upper rows), the annihilation of Na⁺ ion (Na⁺/0, middle rows), and the transformation between Factor Xa ligand⁸⁰ L51c to L51h (L51c/h, bottom rows). The L51c ligand has 65 atoms and L51h has 58 atoms, and the red-colored atoms shown are the defined softcore regions, whereas the atoms common to both ligands are not shown except the connecting carbon shown in black. Highlighted by yellow circles are unstable points that are discussed in the text.