Molecular knots: discovering privileged topologies with self-assembling models

Molecular knots are increasingly studied not only for their ubiquity in biological contexts, but for their distinctive geometrical features and peculiar mechanical behaviour. Reproducing, and harnessing, such properties in controlled contexts is one of the main objectives of synthetic chemistry where increasingly sophisticated techniques are used to guide the self-assembly of molecular building blocks into constructs with complex topologies [Ayme et. al, Chem. Soc. Rev. 2012]. Following our previous predictive investigation [Polles et al., Nat. Comm., 2015], we present here recent theoretical and computational results showing that schematic, coarse-grained models can help identify privileged topologies for self-assembling constructs. These are knot types that, owing to their geometry and symmetries are ideal target for supramolecular chemistry. The limited set of discovered topologies includes all knot types that have been successfully realised experimentally so far, as well as novel targets.