Selection of two types of self-assembled configurational isomers from a dynamic library via a multivariant optimization process

Mimicking biological functions using simple artificial molecules is a rational approach to understanding complicated phenomena in living systems. Selection of a suitable species from a library in response to external stimuli is a key event in evolution, adaptation, and switching. In this study, we developed an artificial molecular system in which two types of self-assemblies were selected from a dynamic library consisting of configurational isomers of hexameric cube-shaped entities assembled from CS-symmetric gear-shaped amphiphiles (GSAs) upon binding mainly two or three template guest molecules. Selection in the energy landscape of dynamic equilibrium occurs via multivariant optimization of the spatial arrangements of GSAs and guest molecules in the cavities of assemblies. Certain guest molecules induced both types of assemblies, and their distributions were controlled by the temperature and the guest concentration.