Reaching a robust convergence in a single WT-MetaD simulation for such a complex multi-step exchange process is prohibitive, and the FES shown in Figure ,b has thus just a qualitative/explorative value. As recently done also for other similar systems, 4,40 to characterize the key step (i), we thus opted to reconstruct the guest encapsulation/expulsion exchange profile, the associated G, transition barriers, and characteristic kinetics from multiple infrequent WT-MetaD simulations (see Figure , and Figure in the main paper).