Research interests
Sílvia’s research lies at the interface between computational chemistry and biology. Her research focuses on the study of biochemical processes mainly related to enzyme catalysis. Her lab is developing new computational tools for predicting which amino acid changes are required to the enzyme structure for allowing novel function, enhancing a promiscuous side reaction, or expanding its substrate scope. Her goal is to enable the routine computational design of proficient enzymes to boost their use in industry for the synthesis of pharmaceutically relevant targets. She also applies the developed methodologies to the study of the recognition and assembly process of biomolecules with carbon-based materials.
Selected publications
- Palone A, Casadevall G, Ruiz-Barragan S, et al. 2023, 'C-H Bonds as Functional Groups: Simultaneous Generation of Multiple Stereocenters by Enantioselective Hydroxylation at Unactivated Tertiary C-H Bonds', Journal Of The American Chemical Society, 145, 29, 15742 - 15753.
- Schneider A, Curado C, Lystbaek TB, Osuna S & Hauer B 2023, 'Harnessing the Structure and Dynamics of the Squalene-Hopene Cyclase for (-)-Ambroxide Production', Angewandte Chemie-international Edition, 62(22):e202301607.
- Casadevall G, Duran C & Osuna S 2023, 'AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design', Jacs Au, 3, 6, 1554-1562.