Remembering the observations from the interaction energy curves of pose A and B in figure the lower, shifted repulsive region in the HS state corresponds to the less abrupt RDF increase in the AIMD simulations. However, all of the changes in the hydration structure of the complex cannot be explained from these two simple interaction energy curves. In pose A, we observed very small differences between the minimum well depth and position, as well as between the two repulsive walls, going from LS to HS. For pose B, the LS minimum was found at slightly larger distances in the LS state, yet the AIMD LS RDFs is shifted to a shorter distance. For the OPLS/TIP4PEW model, the interaction energy curves of which were presented in figure , is consistent between interaction energy curves and RDFs. For the tri-and tetramer geometries shown in figure , we observed no concerted elongation or shortening of minimum distances across all geometries, but an overall net increase in binding in the HS state, also consistent with the slightly increased amplitude of the first Fe-O RDF peak.