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Proton wires in complex I. (A) Snapshot of the hydration structure in proton channels for an individual structure extracted after 1 μs MD simulation (simulation S1, Table S1) surrounded by close-up views with key hydration sites. Hydration dynamics for ND4L/ND6 is also shown from simulation with shifted protonation states (pink spheres, simulation S9, see Table S1). (B, C) Ion pair dynamics in ND2, ND4, and ND5 during MD simulations (see also Figure S4).
