To find the occluded binding site, GCNCMC simulations (5 repeats) with systems containing 0.5 M of ligands 07, 08, and 14 were run as these are the smallest ligands in their series. Simulations were run for 25 ns with 500 GCNCMC moves interspersed every 40 ps for a maximum simulation time of 50 ns. The GCMC region was designed to cover the whole protein anchored to the CA atom of Gly136 with a radius of 22 Å. The simulations were compared to 50 ns conventional MD simulations of the same systems. Insertions and deletions for these simulations were performed with a switching time of 50 ps.