Systematic exploration of accessible topologies of cage molecules via minimalistic models.

ABSTRACT: Cages are macrocyclic structures with an intrinsic internal cavity that support applications in separations, sensing and catalysis. These materials can be synthesised via self-assembly of organic or metal-organic building blocks. Their bottom-up synthesis and the diversity in building block chemistry allows for fine-tuning of their shape and properties towards a target property. However, it is not straightforward to predict the outcome of self-assembly, and, thus, the structures that are practically accessible during synthesis. Indeed, such a prediction becomes more difficult as problems related to the flexibility of the building blocks or increased combinatorics lead to a higher level of complexity and increased computational costs. Molecular models, and their coarse-graining into

SUBMITTER: Tarzia A 

PROVIDER: S-EPMC10646940 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature