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(A) Change in potential energy ΔU(t) as a function of in silico time, before and after implementing the mutation G37R. (B) Distribution of the asymptotic potential energy change ΔU(∞) for 22 ALS mutants (Results). (C) Mean potential energy change averaged over mutants, for both the holo state and the apo state, along with the mean difference, WT minus mutants, in both Cu and Zn binding-free energy.
