Ion-water interaction in Position Emission Tomography
Positron Emission Tomography(PET) is a widely used cancer diagnostic technique that uses radiation from specific radionuclides to generate detailed tumor images. These radionuclides are delivered to targeted tissues via antibodies linked to the radionuclides by chelators, which ensure specificity and safety. Recent work aiming at improving in-vivo chelator efficiency has used computational methods to explore chelate structure and stability. The vast majority of theoretical works to date have primarily relied on DFT approaches, which, while precise in accounting for electronic effects, are conducted at 0K and taking into account few water molecules. Here, we apply Molecular Dynamics (MD) simulations to study the stability of two radionuclide-chelator complexes in aqueous solution, capturing thermal effects involving fluctuations in the chelator and surrounding solvent molecules. Our findings reveal a more intricate stability landscape than previous DFT calculations, underscoring the importance of considering thermal and solvation effects to be able to rationalize experimental data.