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

Abstract

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 $∆G_{\mathrm{FPL}}=-0.0297\times \left(W\right)-4.1827$ kcal mol⁻¹. The deviation is quite small since the computed error is only of $\mathrm{\delta W}=7$%, 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.