Figure 3.

ACE2 protein docked with exemplar ligands during MD simulations and used as basis for large-scale constraint-based screening. ACE2 bound to ligand in its initial state (cyan for ACE2 and marine for ligand) vs. maximum displaced state after MDS (green for ACE2 and gold for ligand) for ligand 300 (A), ligand 392 (C), or ligand 488 (E). Electrostatic energy (red) and VdW energy (blue) of ligand-bound ACE2 for ligand 300 (B), 392 (D), or 488 (F).