The top panel of Fig. shows the temporal evolution of the coordination number (CN ) for the first 200ns of the simulation. In the DFT-optimized structure, for example, the CN is ≃ 6; the bottom-left panel of Fig. shows that in this structure the Zr 4+ is surrounded by the three hydroxamate groups in the stable complex. At the beginning of the simulation, the CN oscillates around a value of 5.5. This initial value differs by 0.5 from the coordination observed in the DFT structure as a consequence of small modifications of the DFO structure occurring during the equilibration phase of the system (see Methods section). One might interpret this as a fluctuation between bidentate and monodentate binding of the hydroxamate oxygen atoms to the Zr 4+ cation.