Dr. Rovira is ICREA Research Professor at the University of Barcelona (UB). She did part of her PhD in USA (NC State U. and Southern Illinois U.) and obtained her PhD degree in Chemistry from the UB in 1995. She performed postdoctoral stays at the Max-Planck-Institut für Festkörperforschung (Stuttgart, Germany, 1996-1998) and the UB (1999-2001). In 2002 she obtained a Ramón y Cajal position and started her research group at the Parc Científic de Barcelona (PCB). She was appointed ICREA Research Professor in 2007 (first at PCB, moving to UB in 2012). Dr. Rovira has received research awards from the Catalan Government (Distinció de la Generalitat 2003), the Barcelona City Council (2016) and the European Carbohydrate Organization (Emil Fisher Award 2019) and the European Research Council (ERC-SyG-2020). She is the author of 190 publications, mainly in the fields of theoretical chemistry and computational biology.
Research interests
The research at Dr. Rovira's group is focused on the computer simulation of biological processes at atomic-electronic detail, i.e. using computers to understand how biomolecules work. Her goal is to simulate the molecular mechanisms underlying ligand-protein interactions and enzymatic reactions, guiding the design of more efficient enzymes and drugs. Her research is currently focused on unveiling chemical reactions in glycoprocessing enzymes for biomedical and biotechnological applications.
Selected publications
- Piniello B, Macias-Leon J, Miyazaki S, et al. 2023, 'Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase', Nature Communications, 14, 1, 5785.
- Calvelo M, Males A, Alteen MG, et al. 2023, 'Human O-GlcNAcase Uses a Preactivated Boat-skew Substrate Conformation for Catalysis. Evidence from X-ray Crystallography and QM/MM Metadynamics', Acs Catalysis, 13, 20, 13672-13678.
- Males A, Kok K, Nin-Hill A, et al. 2023, 'Trans-cyclosulfamidate mannose-configured cyclitol allows isoform-dependent inhibition of GH47 α-d-mannosidases through a bump-hole strategy', Chemical Science, 14, 13581-13586.
- Borg AJE, Esquivias O, Coines J, Rovira C & Nidetzky B 2023, 'Enzymatic C4-Epimerization of UDP-Glucuronic Acid: Precisely Steered Rotation of a Transient 4-Keto Intermediate for an Inverted Reaction without Decarboxylation', Angewandte Chemie-international Edition, 62, 4, e202211937.
- Alfonso-Prieto M, Cuxart I, Potocki-Veronese G, Andre I & Rovira C 2023, 'Substrate-Assisted Mechanism for the Degradation of N-Glycans by a Gut Bacterial Mannoside Phosphorylase', Acs Catalysis, 13, 7, 4283 - 4289.
- Morais MAB, Nin-Hill A & Rovira C 2023, 'Glycosidase mechanisms: Sugar conformations and reactivity in endo- and exo-acting enzymes', Current Opinion In Chemical Biology, 74, 102282.
Selected research activities
PhD Thesis of Oriol Esquivias. “Computational insights into carbohydrate epimerase mechanisms”. Nov 2023.
Master Thesis of David Delima. "The catalytic mechanism of maltodextrin phosphorylase". Jul 2023.
President of the Computational Chemistry Group of the Spanish Royal Chemical Society (GEQC-RSEQ). Oct 2023-current.
Invited talks/keynotes at: Gordon Research Conference on Carbohydrate-Active Enzymes for Glycan Conversions (USA),
Digitally Driven Biotechnology Symposium (DK), Present and future of ZCAM and CECAM (ES), Trends in Enzyme Catalysis (ES)
.