Figure 4

Comparison of the RMSD of C- α and ligand atoms of the MD simulations of the three docking configurations of pranlukast. The plot a shows the RMSD of C-α atoms of the protein as a function of time obtained for the MD runs of CI (in black), CII (in red) and CIII (in green). In panel b, the same colour are used to indicate the RMSD versus time of ligand atoms obtained for CI, CII and CIII simulations.