(Chemical) Bonding is what makes life possible

Since I got my PhD in Computational Chemistry in 2016, I have been focusing my research on the study of enzyme reaction mechanisms with biotechnological applications. To date, I have studied mechanisms of biological thiol-disulfide exchange, and sulfur oxygenation for the green biodesulfurization of sour crude oil (PTDC/QUI-QFI/28714/2017) in a collaboration with Dr Sandra Ribeiro (I3S, Porto). From 2020 to 2022, I was a team member on a PRACE funded project (Biodegrading Plastics, 2019215204), focused on the in silico study of the reaction mechanism of two PET-degrading enzymes, and improving their activity through both enzyme mutagenesis and adsorption to functionalized carbon-based material. I have also collaborated in multiple projects on drug-design of new patentable drugs for the treatment of type-II diabetes (NORTE-01-0145-FEDER-000024 and PTDC/MED-QUI/29241/2017), and I am now acting as a co-PI on a EuroHPC Regular Access process (Murderous Venom, EHPC-REG-2022R03-205), focused on the study of reaction mechanisms of promising enzymes for small molecule drug design of inhibitors towards snake envenoming.

Since 2022, I am developing my independent line of research as a Junior Researcher under the Stimulus of Scientific Employment Individual Call funded by the Portuguese Science Foundation. My main research interests concern the study of enzymes catalysing sulphur redox reactions. My project aims to characterize enzyme reaction mechanisms, cataloging existing and designing novel sulphur oxidoreductases, and develop rational in silico enzyme engineering strategies, in order to impulse the circular economy of sulphur capture, recycle and storage. In particular, I am carrying out research of hydrogen sulphide oxidation and sulphur dioxide reduction to elemental sulfur, by bacterial sulfide:quinone reductases, and assimilatory/dissimilatory sulfite reductases, using a combination of hybrid QM/MM methods and molecular dynamics simulations.