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 research in USA (NCSU and SIU) 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 UB (Department of Chemistry) in 2012. Dr. Rovira has received research awards from the Government of Catalonia ("Distinció de la Generalitat", 2003) and the Barcelona City Council (Experimental Sciences and Technology, 2016). 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

- Bilyard MK, Bailey H, Raich L, Gafitescu M, Machida T, Iglesias-Fernández J, Lee SS, Spicer CD, Rovira C, Yue WW & Davis BG 2018, 'Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis'. Nature, 563, 235-240.

- Lagunas A, Guerra-Castellano A, Nin-Hill A, Díaz-Moreno I, de la Rosa MA, Samitier J, Rovira C & Gorostiza P 2018, 'Long distance electron transfer through the aqueous solution between redox partner proteins'. Nat Commun, 9, 5157.

- Wang B, Johnston EM, Li P, Shaik S, Davies GJ, Walton PH & Rovira C 2018, 'QM/MM studies into the H2O2-dependent activity of lytic polysaccharide monooxygenases: evidence for the formation of a caged hydroxyl radical intermediate', ACS Catalysis, 8, 1346–1351.

- Chevrier DM, Raich L, Rovira C, Das A, Luo Z, Yao Q, Chatt A, Xie J, Jin R, Akola J & Zhang P 2018, 'Molecular-scale ligand effects in small gold-thiolate nanoclusters'. Journal of the American Chemical Society, 140, 15430–15436.

- de las Rivas, M, Daniel EJP, Coelho H, Lira-Navarrete E, Raich L, Compañón I, Diniz A, Lagartera L, Jiménez-Barbero J, Clausen H, Rovira C, Marcelo F, Corzana F, Gerken TA, Hurtado-Guerrero R 2018, 'Structural and mechanistic insights into the catalytic domain-mediated short-range glycosylation preferences of GalNAc-T4', ACS Central Science, 4, 1274–1290.

- Wang, B, Fita I & Rovira C 2018, 'Theory Uncovers the Role of the Methionine-Tyrosine-Tryptophan Radical Adduct in the Catalase Reaction of KatGs: Oxygen Release Mediated by Proton-Coupled Electron Transfer', Chemistry-a European Journal, 24, 20, 5388 - 5395 (Hot Paper by Ed).

- Coines J, Alfonso-Prieto M, Biarnés X, Planas A & Rovira C 2018, 'Oxazoline or oxazolinium ion? 2018, The protonation state and conformation of the reaction intermediate of chitinase enzymes revisited' Chemistry – A European Journal, 24, 19258-19265.

Selected research activities

- Financed projects from MICINN, AGAUR and EU.

- Invited talks at several conferences in EU.

- One PhD and one MSc theses defended.