Therefore, simply flipping the direction of the designed LEF in the supramolecular cages creates absolute enantioselectivity at will! To investigate the process of substrate/product binding and unbinding, we employed adaptive steered molecular dynamics (ASMD) simulation and calculated the potential of mean force (PMF) using the Jarzynski average . Previous studies has shown that the PMF values qualitatively fit with the theoretical and experimental binding free energy calculations. The results of this calculation are illustrated in Figure , with PMF values of ~15.5 and ~15.9