The design of synthetic/artificial molecular systems to finely control chemical reactions is a key challenge, with countless technological applications.
To this purpose, scientists have engineered host systems that can selectively encapsulate reactants inside their cavity, aiming at the physico-chemical control of e.g. natural enzymes. The functioning of such host-guest systems lies in a complex interplay between physico-chemical factors, which, despite experimental and computational efforts, remains elusive.
The research proposed herein aims at applying a multiscale computational strategy to advance our understanding on how host-guest molecular confinement can control chemical reactions, focusing on Diels-Alder (DA) cycloaddition inside metal-organic coordination cages.
The research proposed herein will provide a comprehensive picture of DA upon host encapsulation, unveiling the molecular factors that regulate reactivity, with the ultimate purpose of a general-scope knowledge toward the rational design of host-guest systems with controlled reactivity.
The envisioned fine characterization of rare dynamic events, combining different levels of resolution, necessarily requires large usage of High Performance Computing.
University of Applied Sciences and Arts of Southern Switzerland, Switzerland;
Politecnico di Torino, Italy.