remains the most stable, with an average RMSD close to the TIP3P results. Inspection of Figure : Sample structures of each of the four proteins from our simulations with TIP3P water (cyan) and OBC2 implicit solvent with our HG-optimized radii (yellow). Each structure was aligned to the respective protein's initial structure from Alibay et al. These 100 ns simulations were run without bound ligands, and the sample structure in each case is that last frame. We added the ligand molecule from the reference Alibay conformation as a reference to show the binding pocket.