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<div>The conformational equilibria and guest exchange process of a resorcinarene derived self‐folding cavitand receptor have been modelled in detail by molecular dynamics simulations (MD). A multi‐timescale strategy for exploring the fluxional behavior of this system has been constructed, exploiting conventional MD and accelerated MD (aMD) techniques. The use of aMD allows the reconstruction of the folding/unfolding process of the receptor by sampling high energy barrier processesdoi:10.26434/chemrxiv.13370195.v1 fatcat:ikjxm72s5jcndk6aequ6c2hjne