Multiscale Molecular Modelling of ATP‐Fueled Supramolecular Polymerisation and Depolymerisation. Issue 2 (6th November 2020) - Perego, Claudio
Abstract: Fuel‐regulated self‐assembly is a key principle by which Nature creates spatiotemporally controlled materials and dynamic molecular systems that are in continuous communication (molecular exchange) with the external environment. Designing artificial materials that self‐assemble and disassemble via conversion/consumption of a chemical fuel is a grand challenge in supramolecular chemistry, which requires a profound knowledge of the factors governing these complex systems. Here we focus on recently reported metal‐coordinated monomers that polymerise in the presence of ATP and depolymerise upon ATP hydrolysis, exploring their fuel‐regulated self‐assembly/disassembly via multiscale molecular modelling. We use all‐atom simulations to assess the role of ATP in stabilising these monomers in assemblies, and we then build on a minimalistic model to investigate their fuel‐driven polymerisation and depolymerisation on a higher scale. In this way, we elucidate general aspects of fuel‐regulated self‐assembly that are important toward the rational design of new types of bioinspired materials. Abstract : Make and break : Molecular models provide a unique insight into the ATP‐driven self‐assembly and hydrolysis‐triggered disassembly of fuel‐regulated bioinspired supramolecular polymers.