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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Towards controlling chemical reactions under confinement using molecular modelling

Awarded Resources (in core hours)
MeluXina GPU
System Partition
8 March 2023 - 7 March 2024
Allocation Period

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.