Evaluating the protein–protein binding via the fast pulling of ligand scheme

The fast pulling of ligand scheme, often uses to calculate the relative ligand-protein binding affinity using a small computing resource, was applied to evaluate the protein-binding affinity. In particular, the approach was demonstrated that possibility is an effective scheme to rank the protein-binding affinity, in which the binding free energy over the formula of ∆G_FPL=−0.0297×W−4.1827 kcal mol⁻¹. The deviation is quite small since the computed error is only of δW=7%, which is correspondent to 0.73 kcal mol⁻¹ of the various in ∆G_exp. Overall, the outcomes could contribute to the development of the treatment therapy related to protein–protein binding systems.