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Carme Rovira

Carme Rovira

Universitat de Barcelona

Experimental Sciences & Mathematics

Dr. Rovira is ICREA Research Professor at the University of Barcelona (UB). She did part of her PhD in USA (NC Stata 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. She was appointed ICREA Research Professor in 2007 and moved to the Department of Chemistry of the UB in 2012. Dr. Rovira has received research awards from the Catalan Government (Distinció de la Generalitat 2003), the Barcelona City Council (City Prize 2016) and the European Carbohydrate Organization (Emil Fisher Award 2019). She received an ERC SyG Grant in 2020. Rovira is the author of about 170 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.

Selected publications

– Morais MAB, Coines J, Domingues MN, Pirolla RAS, Tonoli CCC, Santos CR, Correa JBL, Gozzo FC, Rovira C, Murakami MT 2021, ‘Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations‘. Nature Communications, 12, 367.

– Wang Z, Feng S, Rovira C, Wang B 2021.’How oxygen binding enhances long-range electron transfer: lessons from reduction of lytic polysaccharide monooxygenases‘, Angewandte Chemie International Edition, 60, 2385–2392.

– Teze D, Coines J, Fredslund F, Dubey KD, Bidart GN, Adams PD, Dueber JE, Svensson B, Rovira C, Welner DH 2021 “O-/N-/S-specificity in glycosyltransferase catalysis: from mechanistic understanding to engineering”. ACS Catalysis, 11, 1810−1815.

– McGregor NGS, Coines J, Borlandelli V, Amaki S, Artola M, Nin-Hill A, Linzel D, Yamada C, Arakawa T, van der Marel GA, Codée JDC, Fushinobu S, Overkleeft HS, Rovira C, Davies GJ 2021, ‘Cysteine nucleophiles in glycosidase catalysis: application of a covalent β-L-arabinofuranosidase inhibitor‘. Angewandte Chemie International Edition, 60, 5754-5758.

– Piniello B, Lira-Navarrete E, Takeuchi H, Takeuchi M, Haltiwanger RS, Hurtado-Guerrero R, Rovira C 2021, ‘Asparagine tautomerization in glycosyltransferase catalysis. The molecular mechanism of protein O-fucosyltransferase 1‘, ACS Catalysis, 11, 15, 9926 – 9932.

Selected research activities

Invited talks at:  BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems / 7th European Chemical Biology Symposium / St. Jude Children’s Research Hospital. USA / Bio4InfoWomen seminar series / Spanish Network of Biocatalysis / Recent Advances in Modelling Rare Events (RARE2021).

New grants: COMPGLYCO (Ref. PID2020-118893GB-I00, MICINN) / CARBOCENTRE (Ref. 951231, ERC-SyG).

Outreach: Curator of an exhibition about Rosalind Franklin (UB) / Public talk on proteins (La Nou de Gaià, Tarragona).

ICREA Memoir 2021