All the MD simulations are run using the Amber2020 package. The Zr 4+ -chelate complexes are placed in a cubic box of water, where the closest distance between the complex and the box wall was 17 Å. In the case of DFO, two chloride ions are added to neutralize the system. For both systems, we conduct an equilibration procedure before moving to production runs. Firstly a minimization step is performed, then the temperature is gradually brought from 0K to 300K along an NVT simulation of 20 ps, and finally, the density is equilibrated through a simulation in the NPT ensemble for 2 ns using the Berendsen barostat fixed at 1 bar. This equilibration phase is followed by a 1µs simulation in the NVT ensemble at a temperature of 300K. The box size for DFO along the x, y and z are 59.9 Å, 51.7 Å and 46.9 Å respectively, while for 4HMS it is 53.8 Å, 53.1 Å and 48.1 Å. In all the MD simulations, the time step is set to 2 fs where the temperature is controlled using a Langevin thermostat 60 using a time constant of γ = 2ps -1 . A cutoff of 11 Å is used for the non-bonded interactions. Long-range corrections to the van-der-Waals are included. The Particle Mesh Ewald (PME) 61 is used to treat the long-range part of the Coulomb interactions.