For efficient catalysis the entry and exit of the substrate/product is crucial, and therefore, we determined the route and feasibility of substrate entry and product escape in the designed cage, using adaptive steered molecular dynamics (ASMD) simulations . In so doing, we applied an external force in a predetermined direction and performed 20 iterative simulations of ASMD by using the end-to-end distance between the iron center of Fe=O and the 'C' of the substrate/product as our reaction coordinate. The adaptive steering was continued along the reaction coordinate from 3 to 23 Å in 10 stages until the substrate/product was entirely outside of the cage. We assigned a spring constant of 10 kcal/mol•Å 2 , and used a velocity of 0.5 Å/ns for simulations of a total duration of 800 ns. Finally, we calculated the potential of mean force (PMF), from entire 800ns of simulation which characterizes the free energy change along a reaction coordinate during different intermediate stages of a product exit using the Jarzynski's equality -