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 the US (North Carolina State University and Southern Illinois University) 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 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 is the author of about 160 publications in peer-reviewed journals and books, mainly in the fields of Theoretical Chemistry and Computational Biology.

Research interests

The research at Dr. Rovira’s group (http// 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 catalytic processes in metalloproteins and carbohydrate-active enzymes.

Selected publications

– Wang B, Walton PH & Rovira C 2019, ‘Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide Monooxygenases‘, ACS Catalysis, 9, 6, 4958 – 4969.

– Lopez-Martinez M, Lopez-Ortiz M, Antinori ME, Wientjes E, Nin-Hill A, Rovira C, Croce R, Diez-Perez I & Gorostiza P 2019, ‘Electrochemically Gated Long-Distance Charge Transport in Photosystem I‘, Angewandte Chemie-international Edition, 58, 13280-13284.

– Wang B, Cao Z, Rovira C, Song J & Shaik S 2019, ‘Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations‘, Journal of The American Chemical Society, 141, 23, 9284 – 9291.

– Artola M, Hedberg C, Rowland RJ, Raich L, Kytidou K, Wu L, Schaaf A, Ferraz MJ, van der Marel GA, Codée JDC, Rovira C, Aerts JMFG, Davies GJ & Overkleeft HS 2019, ‘α-D-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal α-galactosidase A in Fabry disease‘. Chemical Science,10, 9233-9243.

– Savino S, Borg AJE, Dennig A, Pfeiffer M, de Giorgi F, Weber H, Dubey KD, Rovira C, Mattevi A & Nidetzky B 2019, ‘Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis‘, Nature Catalysis, 2, 1115–1123.

– Coines J, Raich L & Rovira C 2019, ‘Modeling catalytic reaction mechanisms in glycoside hydrolases‘. Curr Opin Chem Biol, 53, 183-191.

– Maleeva, G, Wutz D, Rustler K, Nin-Hill A, Alfonso-Prieto M, Petukhova E, Bautista-Barrufet A, Gomila-Juaneda A, Scholze P, Peiretti F, Rovira C, Konig B, Gorostiza P & Bregestovski P 2019, ‘A photoswitchable GABA receptor channel blocker’, British Journal of Pharmacology, 176, 15, 2661 – 2677.

Selected research activities

Emil Fischer award 2019. European Carbohydrate Organisation.

– EU project SweetCrossTalk 814102 (H2020-MSCA-ITN-2018).

– Co-organizer of the school “Hybrid QM/MM Approaches to Biochemistry” in Lausanne.

– Invited talks to four conferences in Europe (one plenary).