Fig. 5.

The interaction free energy between PF_12_9_3 and SARS-CoV-2 Mpro via FEP calculations. Each circle corresponds to the average over 4 independent trajectories of the free energy computed via the BAR method over 100 ps of $\lambda$-alteration simulations. The absolute binding free energy $\Delta G_{\mathrm{F}\mathrm{E}\mathrm{P}}$ is the sum of ${\Delta G}_{\mathrm{c}\mathrm{o}\mathrm{u}}$ and ${\Delta G}_{\mathrm{v}\mathrm{d}\mathrm{W}}$. The error is the standard error of the average.