For the remainder of this paper, we define binding modes as experimentally or simulationdetermined metastable bound states; ligand poses are defined as the configurations generated from docking. In some cases, MD simulations can successfully distinguish experimental binding modes from decoy poses better than using docking alone). Thus, we will investigate if using microsecond MD simulations or our BLUES (NCMC+MD) enhanced sampling approach provide any value, beyond docking, for identifying the SEH fragment binding modes. We will compare poses generated from docking and the metastable binding modes sampled from MD and BLUES against experimentally obtained x-ray crystal structures. Through this study, we aim to provide insight on the value computational methods can provide in identifying the crystallographic binding modes and finding additional binding modes.