Carme Rovira

Universitat de Barcelona

Experimental Sciences & Mathematics

Dr. Rovira is an ICREA Research Professor at the University of Barcelona (UB). She did part of her PhD research in USA (North Carolina State University and Southern Illinois University) and obtained her PhD degree in Chemistry from the UB in 1995, working with JJ Novoa. Afterwards, she spent almost three years (1996-1998) as postdoctoral fellow at the Max-Planck-Institut für Festkörperforschung (Stuttgart, Germany), working with M. Parrinello. In 2002 she obtained a Ramón y Cajal position and moved to the Parc Científic de Barcelona. She was appointed ICREA Research Professor in 2007 and moved to the UB (Department of Chemistry) in 2012. Dr. Rovira has received research awards from the Government of Catalunya ("Distinció de la Generalitat", 2003) and the Barcelona City Council (City Prize on experimental sciences and technology, 2017). She is the author of about 140 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 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 to help in the design of more efficient enzymes and inhibitors. In the last few years, her research has been focused on hemeproteins (peroxidases and catalases) and carbohydrate-active enzymes.

Selected publications

– Petricevic M, Sobala LF, Fernandes PZ, Raich L, Thompson AJ, Bernardo-Seisdedos G, Millet O, Zhu S, Sollogoub M, Jimenez-Barbero J, Rovira C, Davies GJ & Williams SJ 2017, ‘Contribution of Shape and Charge to the Inhibition of a Family GH99 endo-alpha-1,2-Mannanase‘, Journal of the American Chemical Society, 139 (3): 1089 – 1097.

– Beenakker TJM, Wander DPA, Offen WA, Artola M, Raich L, Ferraz MJ, Li K-Y, Houben JHPM, van Rijssel ER, Hansen T, van der Marel GA, Codee JDC, Aerts JMFG, Rovira C, Davies GJ & Overkleeft HS 2017, ‘Carba-cyclophellitols Are Neutral Retaining-Glucosidase Inhibitors’, Journal of the American Chemical Society, 139 (19): 6534 – 6537.

– Artola M, Wu L, Ferraz MJ, Kuo C-L, Raich L, Breen IZ, Offen WA, Codée JDC, van der Marel GA, Rovira C, Aerts CJMF, Davies GJ & Overkleeft HS 2017, ‘1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor’, ACS Central Science, 3, 784–793.

– Iglesias-Fernández J, Hancock SM, Lee SS, Khan M, Kirkpatrick J, Oldham NJ, McAuley K, Fordham-Skelton A, Rovira* C & Davis* BG 2017, ‘A front-face SNi synthase engineered from a retaining ‘double-SN2’ hydrolase‘, Nature Chemical Biology, 13, 874-880.

– Rojas-Cervellera V, Raich L, Akola J & Rovira C 2017, ‘The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster‘, Nanoscale, 9 (9): 3121 – 3127.

– Alonso-Gil S, Males A, Fernandes PZ, Williams SJ, Davies GJ & Rovira C 2017, ‘Computational Design of Experiment Unveils the Conformational Reaction Coordinate of GH125 alpha-Mannosidases‘, Journal of the American Chemical Society, 139 (3): 1085 – 1088.

Selected research activities

Invited speaker at: European Carbohydrate Symposium (Barcelona, Keynote), National ACS Meeting (Washington DC), QM/MM Methods and Applications (Manchester), Computational Advances in Drug Discovery (Lausanne).

One PhD thesis and two master theses defended.