Supplementary material S2.docx

Ten possible docking conformations were obtained by Zdock and Zrank screening, and after importing Rdock for optimization, E-elec is the optimized electrostatic potential energy, E-vdv is the optimized van der Waals non-bonding energy, E-sol is the desolvation energy of the protein complexes, and E-rdock is the result of the combined scoring of the above results. The optimal conformations were ranked according to E-rdock from smallest to largest, with smaller scores representing higher binding stability, and the optimal conformations were obtaining with an electrostatic potential energy of -22.26, van der Waals non-bonding energy of -104.57, desolvation energy of 21, and an E-rdock score of 0.9.