Encapsulation driven conformational changes in n-alkanes inside a hydrogen-bonded supramolecular cavitand assembly

Molecular chaperones are known to assist proteins in achieving their native state conformations by providing them a confined environment through encapsulation and altering their free energy landscapes. Instances of structural rearrangements in molecules confined to narrow nano-dimensional spaces are often encountered in vivo where the intermolecular interactions play a decisive role in determining the molecular conformations. As a simple analogue, we model a system of n-alkanes encapsulated into a supramolecular host cavitand forming a capsular host-guest assembly of volume less than half a cubic nanometer. Here, we provide a detailed insight of process of host-induced conformational changes in guests by exploring the conformational dynamics. Interestingly, the conformational analysis reveals that the host apart from being able to fold some of the guests into coiled conformations also unfolds a few of the guests while rearranging its hydrogen-bonded network.