With this award, the Specialized Group of Chemistry and Computation (GEQC) of the Royal Spanish Society of Chemistry (RSEQ) acknowledges the paper “Insights into the Enhancement of the Poly (ethylene terephthalate) degradation by FAST-PETase from Computational Modeling”, published by Journal of the American Chemical Society, in 2023, and highlighted in its cover.

Polyethylene terephthalate (PET) is a widely used polyester plastic found in textiles and packaging, known for being one of the most discarded plastics after a single use. Enzymatic biodegradation of PET has garnered increasing interest, particularly with the discovery of PETase-type enzymes capable of depolymerizing PET. Among these, FAST-PETase has proven to be particularly efficient in degrading PET, thanks to its design using machine learning techniques. Our study discovered that the origin of this improvement in FAST-PETase's catalytic efficiency is mainly attributed to induced conformational and electrostatic changes in the catalytic triad due to a specific mutation, enhancing the enzyme's activity and accelerating the PET degradation process. This work was featured on the cover of the Journal of the American Chemical Society (JACS).