An interesting feature we have seen when analysing our MD simulations is the occasional reversal of the direction of motion by the promoters performing a '3-point turn' (a.k.a. 'K-', 'Y-' or 'bro-ken u-' turn). This occurs in the pore intersection, where the alkyl chain can move from the straight pore into the sinusoidal pore. This provides room for the ester group or aromatic ring to manoeuvre in the intersection and subsequently exits in the reverse direction. A video of this process can be found in the ESI. † We have previously seen this behaviour in less thermodynamically rigorous interactive Molecular Dynamics simulations in Virtual Reality, in which the user applies an external force to the promoter molecule. These changes of conformation and orientation allow the promoters navigate around the zeolite and reach all the Brønsted acid reaction sites.