Project description DEENESFRITPL Unravelling the molecular mechanisms that control material self-assembly Nature uses self-assembly to build fascinating supramolecular materials, such as microtubules and protein filaments, which can self-heal, reconfigure, adapt or respond to specific stimuli dynamically. Building synthetic (polymeric) supramolecular materials that possess similar bio-inspired properties using the same self-assembly principles holds promise for many applications. However, their rational design requires a detailed understanding of the molecular mechanisms that control the self-assembly process, which is typically very difficult to achieve experimentally. The EU-funded DYNAPOL project will shed more light on the molecular origin of the bio-inspired behaviour of these materials using massive multiscale modelling, advanced simulations and machine learning. Research results will lead to fundamental models for the rational design of artificial dynamic materials with controllable bio-inspired properties. Show the project objective Hide the project objective Objective Nature uses self-assembly to build fascinating supramolecular materials, such as microtubules and protein filaments, that can self-heal, reconfigure, adapt or respond to specific stimuli in dynamic way. Building synthetic (polymeric) supramolecular materials possessing similar bioinspired properties via the same self-assembly principles is interesting for many applications. But their rational design requires a detailed comprehension of the molecular determinants controlling the assembly (structure, dynamics and properties) that is typically very difficult to reach experimentally.The aim of this project is to obtain structure-dynamics-property relationships to learn how to control the dynamic bioinspired properties of supramolecular polymers. I propose to unravel the molecular origin of the bioinspired behavior through massive multiscale modeling, advanced simulations and machine learning. First, we will develop ad hoc molecular models to study monomer assembly and the supramolecular structure of various types of self-assembled materials on multiple scales. Second, using advanced simulation approaches we will characterize the supramolecular dynamics of these materials (dynamic exchange of monomers) at high (submolecular) resolution. We will then study bioinspired properties such as the ability of various supramolecular materials to self-heal, adapt or reconfigure dynamically in response to specific stimuli. Our models will be systematically validated by comparison with the experimental evidence from our collaborators. Finally, we will use machine learning approaches to analyze our high-resolution simulations and to identify the key monomer features that control and determine the structure, dynamics and dynamic properties of a supramolecular material (i.e. structure-dynamics-property relationships). This research will produce unprecedented insight and fundamental models for the rational design of artificial dynamic materials with controllable bioinspired properties. Fields of science natural sciencesbiological sciencesbiochemistrybiomoleculesproteinsnatural scienceschemical sciencespolymer sciencesnatural sciencescomputer and information sciencescomputational sciencemultiphysicsnatural sciencescomputer and information sciencesartificial intelligencemachine learning Keywords Molecular simulation multiscale modeling self-assembly bioinspired dynamic materials supramolecular polymer coarse-graining structure-property relationships responsive adaptive materials Programme(s) H2020-EU.1.1. - EXCELLENT SCIENCE - European Research Council (ERC) Main Programme Topic(s) ERC-2018-COG - ERC Consolidator Grant Call for proposal ERC-2018-COG See other projects for this call Funding Scheme ERC-COG - Consolidator Grant Host institution POLITECNICO DI TORINO Net EU contribution € 1 999 623,00 Address CORSO DUCA DEGLI ABRUZZI 24 10129 Torino Italy See on map Region Nord-Ovest Piemonte Torino Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost € 1 999 623,00 Beneficiaries (2) Sort alphabetically Sort by Net EU contribution Expand all Collapse all POLITECNICO DI TORINO Italy Net EU contribution € 1 999 623,00 Address CORSO DUCA DEGLI ABRUZZI 24 10129 Torino See on map Region Nord-Ovest Piemonte Torino Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost € 1 999 623,00 SCUOLA UNIVERSITARIA PROFESSIONALE DELLA SVIZZERA ITALIANA Participation ended Switzerland Net EU contribution € 0,00 Address STABILE LE GERRE 6928 Manno See on map Region Schweiz/Suisse/Svizzera Ticino Ticino Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Total cost No data
