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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Biodegrading unsaturated polyesters

Awarded Resources (in node hours)
MeluXina CPU
System Partition
4 March 2024 - 3 March 2025
Allocation Period

Plastics are important polymeric materials with versatile applications, such as boat hulls/decks, tanks, pipes or gratings, and bottles, but unfortunately, they contribute massively for severe plastic contamination worldwide.

Additionally, plastics derived microplastics are accummulating in our body without proper knowledge as to what the future will bring as far as this is concerned. Specifically, this project will target unsaturated polyester-degrading enzymes. Therefore, it will perform enzymatic catalysis studies, conducive to the elucidation of the unknown catalytic mechanisms of the bacterial aryl acylamidases (SP1, SP2 and SP3) belonging to the amidase signature enzyme family that has been shown to degrade thermoset unsaturated polyester plastics.

This knowledge will be of the utmost importance to engineer efficient unsaturated polyester-degrading enzymes, as described later in this project, which make the biodegradative process feasible for real-time industrial applications. The project's experimental collaborators of the center En’Zync of which the team are members, will produce those mutated enzymes, based on our results, for a better polyester degrading performance.

The team's calculations will involve QM/MM MD studies, which are computationally very demanding and cannot be performed unless in an HPC.