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

Chúng tôi vui mừng thông báo rằng TS. Ngô Sơn Tùng và các đồng nghiệp gần đây đã xuất bản công trình của họ có tựa đề "Evaluating the protein–protein binding via the fast pulling of ligand scheme" trên tạp chí Chemical Physics Letters.

Tóm tắt:

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.