By taking the residence time (t) or the interaction energy DA-FMO (ΔE) alone as a single descriptor to account for the differentiation between binding poses, the most stable conformation as predicted from the SuMD was also the lowest energy conformation as predicted by DA-QM- FMO in most cases. However, in some cases, either one or both metrics did not predict the experimental binding pose. This is likely due to the limited simulation time during SuMD, and the fact that FMO accounts for the interaction energy between ligand and binding site residues but does not calculate the binding free energy of the system on atomic level. Also, FMO calculations rely on a basis set of atomic orbitals to describe the electronic structure of the system. However, if the basis set is not sufficiently large, important electronic interactions between fragments may be missed, leading to errors in the predicted properties.