Fig. 6

Overlap between P38 MAP kinase ligands and the calculated densities from a HIV protease cosolvent MD simulation with PART generated restraints. All grid points with GFE values ≤ −1.5 kcal/mol are shown as a mesh (green: hydrophobic, dark blue: donor, red: acceptor, orange: negatively charged, cyan: positively charged). The black arrow highlights a hydrophobic density mesh that overlaps with the ring systems in the ligands. The red arrow highlights an acceptor density that overlaps with the pyridine nitrogen atom of 1W84 and 1A9U