Here we employed an ABFE protocol similar to the one previously described by Aldeghi et al. . Following the equilibration phase, a partial decoupling scheme is employed to trace the alchemical path from a fully interacting protein ligand complex to a ligand in solution as shown in Fig. . This partial decoupling scheme involves annihilating ligand partial charges through 11 windows spaced at λ intervals of 0.1 from each other. This is then followed by 21