Fig. 9

Ligand contacts with BSA over the time frame of molecular dynamics simulation. Number of hydrogen bonds, hydrophobic, ionic interactions and water bridges are measured. The top panel shows the total number of specific contacts BSA makes with compound 5 over the course of the trajectory. The bottom panel shows which residues of BSA interact with compound 5 in each trajectory frame. Some residues make more than one specific contact with the ligand, which is represented by a darker shade of orange, according to the scale to the right of the plot