Fig. 4.

PED-BPH03 protein-ligand interactions summary. Protein-ligand interactions (or contacts) returned by the performed MD simulations and reported as H-bonds (black bars), Ionic (purple bars), and Hydrophobic (violet bars) interactions: MD1-com (A), MD2-com (B), and MD3-com (C). The stacked bars charts are reported as interactions fraction in function of the protein residues observed to make stable or multiple contacts with the protein. The interaction fraction values are normalized over the course of the trajectory: for example, the K54 in the bar chart referred to MD1 run (A), with a value of 0.8, suggests that the mentioned residue has interactions with the protein for the 80% of the simulation time.