Recently, Wang et al. focused on revealing the mechanism of action of known agonists for TLR7 and TLR8 -imidazoquinoline derivatives (Resiquimod (R), Hybrid-2 (H), Gardiquimod (G)). They carried out MD simulations for both TLR7 and TLR8 apo structures and TLR7 and TLR8 with bound antagonists, followed by the MM-GBSA calculations. Their analysis showed that TLR7-R and TLR7-G complexes formed open conformations during the simulation, while the others were kept in closed conformations. They found that the binding pocket of TLR7 was less flexible than in TLR8, thus, the binding of the antagonist was tighter. Moreover, these in silico predictions were in agreement with the experimental data.