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THEME 3 IN VITRO EXPERIMENTAL MODELS

Methods: Simulations of apo WT and A4V SOD1 were performed using the in lucem molecular mechanics (ilmm) simulation software, including all hydrogens and explicit flexible three-center waters. Periodic boundary conditions were employed to minimize edge effects. The microcanonical ensemble was employed. Three 60 ns simulations were run for each of the WT and A4V apoprotein at 310 K, giving approximately 180,000 structures each for analysis.