How neocarcerand Octacid4 self-assembles with guests into irreversible noncovalent complexes and what accelerates the assembly.

ABSTRACT: Cram's supramolecular capsule Octacid4 can irreversibly and noncovalently self-assemble with small-molecule guests at room temperature, but how they self-assemble and what accelerates their assembly remain poorly understood. This article reports 81 distinct Octacid4•guest self-assembly pathways captured in unrestricted, unbiased molecular dynamics simulations. These pathways reveal that the self-assembly was initiated by the guest interaction with the cavity portal exterior of Octacid4 to increase the portal collisions that led to the portal expansion for guest ingress, and completed by the portal contraction caused by the guest docking inside the cavity to impede guest egress. The pathways also reveal that the self-assembly was accelerated by engaging populated host and guest conformation

SUBMITTER: Pang YP 

PROVIDER: S-EPMC9814096 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature