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

We are happy to announce that Dr. Ngo Son Tung and colleagues recently published their work entitled "Evaluating the protein–protein binding via the fast pulling of ligand scheme" in the Chemical Physics Letters

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 .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  . Overall, the outcomes could contribute to the development of the treatment therapy related to protein–protein binding systems.