Figure 3

Molecular dynamics simulation analysis (A, B) and free energy landscape analysis (C–F). A RMSD distribution map. B RMSF distribution map. The black line represents the complex of LuxS and TP, the red line represents the complex of LuxS and SAA, the blue line represents the complex of LuxS and RH, and the green line represents the complex of LuxS and PZ. C LuxS-TP complex. D LuxS-SAA complex. E LuxS‒RH complex. F LuxS-PZ complex.