Our investigation provided results in excellent agreement with the experimental evidence available for the studied systems. From our simulations, we gained deep molecular-level insights into the free-energy characterization of such MIMs, enabling us to determine the most favorable states that the interlocked molecules populate at equilibrium and the key interactions that control the systems. At the same time, the kinetic characterization of the transitions connecting the different metastable states provided detailed information on rate limiting steps and pathways that rule the shuttling in these systems.