FIGURE 5.

Telcagepant dynamic unbinding. (A) Telcagepant unbinding energy landscape (the metastable macrostates, MS, are indicated, alongside the stable bound states OS); (B) unbinding paths of the centroid of telcagepant, colored according to the interaction energy with CGRPR (the metastable macrostates, MS, are indicated, alongside the stable bound states, OS); (C) Telcagepant-CGRPR contacts plotted on CGRPR surface and colored according to the occupancy (% MD frames) of the interactions; (D) Telcagepant-CGRPR contacts plotted on CGRPR atoms and colored according to the occupancy (% MD frames) of the interactions; (E) representative configuration from the stable bound state, OS; (F) representative configuration from the metastable macrostate, MS. Electrostatic interactions are depicted as red dashed lines, while hydrophobic contacts are shown as cyan transparent surfaces.