Fig. 4

Overlap between Factor-Xa ligands and the calculated densities from a Factor-Xa cosolvent MD simulation with PART generated restraints. All grid points with GFE values of less or equal to −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 a ring feature in all four ligands