Anagrafe della ricerca

Biomaterials such as microtubules or actin filaments, exist and function in evolving, nonhomogeneous environments, characterised by dynamic concentration gradients of chemical species. The biomaterials' prompt and precise response to these gradients, for example via aggregation, disassembly, or autonomous motion, is at the basis of the fascinating properties of living systems. Engineering synthetic supramolecular materials that respond in a similar way to chemical gradients, represents a topical challenge for supramolecular scientists. In this framework, molecular simulations represent a tool of the outmost relevance, capturing the atomic/molecular mechanisms that govern supramolecular structure and dynamics, beyond the resolution accessed by experiments. However, due to the limitations of standard in-silico techniques, simulating the response of supramolecular systems to dynamic, nonhomogeneous solution environments remains prohibitive. In this project I will leverage on the development and application of innovative methods to perform systematic simulation studies of supramolecular materials coupled with dynamic chemical gradients. Prototypical supramolecular systems will be investigated, by combining multiscale modelling techniques and advanced Molecular Dynamics approaches. This computational strategy will recreate the dynamic, nonhomogeneous environment that characterises realistic systems, providing a novel viewpoint on the simulation of supramolecular materials. The planned simulation campaigns will therefore provide precious, molecular-level insight on the mechanisms governing the coupling between supramolecular materials and chemical gradients, thereby complementing the macroscale knowledge attained in experiments. This project aims at ultimately rationalize the role of nonhomogeneous and dynamic concentration landscapes, which are prevalent in realistic systems, on the behaviour of supramolecular materials. The outcomes will pave the way for i) the establishment of new approaches for the supramolecular materials simulation, ii) the rational design of new materials with improved responsivity features, and iii) the precise engineering of supramolecular materials through external gradient control (e.g. via nanofluidic techniques