Fig. 7.

Overlap between RNase A 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 shown as a mesh (green: hydrophobic, dark blue: donor, red: acceptor, orange: negatively charged, cyan: positively charged). The red arrow highlights a hydrogen bond acceptor density that overlaps with an acceptor feature of the 6PVX ligand. The blue arrow highlights a donor density that overlaps with a donor feature of the 6PVX ligand