Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M₄L₆]^12- Supramolecular Organometallic Cage.

ABSTRACT: The encapsulation of molecular guests into supramolecular hosts is a complex molecular recognition process in which the guest displaces the solvent from the host cavity, while the host deforms to let the guest in. An atomistic description of the association would provide valuable insights on the physicochemical properties that guide it. This understanding may be used to design novel host assemblies with improved properties (i.e., affinities) toward a given class of guests. Molecular simulations may be conveniently used to model the association processes. It is thus of interest to establish efficient protocols to trace the encapsulation process and to predict the associated magnitudes ΔG_bind and ΔG_bind^⧧. Here, we report the calculation of the G

SUBMITTER: Norjmaa G 

PROVIDER: S-EPMC8479806 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature