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Multiscale Molecular Modelling of ATP-fueled Supramolecular Polymerisation and Depolymerisation

submitted on 27.07.2020, 17:01 and posted on 28.07.2020, 10:54 by Claudio Perego, Luca Pesce, Riccardo Capelli, Subi J. George, Giovanni M. Pavan
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 polymerization and depolymerization 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.


Email Address of Submitting Author


Department of Applied Science and Technology, Politecnico di Torino



ORCID For Submitting Author


Declaration of Conflict of Interest