(A) Plot of root mean square deviation (RMSD) of Cα of h20S (protein) and h20S/WA (complex). RMSDs were calculated using the initial structures as templates. For protein (red) the reference is the modelled structure and for complex (blue) the reference is the initial model. The trajectories were captured every 1 ps until the simulation time reached 4000 ps. (B) Plot of total energy of h20S and h20S/WA (complex). The energy trajectories of both the protein (red) and the complex (blue) are stable over the entire length of simulation time.