Carme Rovira

Universitat de Barcelona (UB)

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 J Novoa. Afterwards, she spent almost three years (1996-1998) as postdoctoral fellow at the Max-Planck-Institute 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 and in 2003 she received an award from the Generalitat de Catalunya ("Distinció de la Generalitat per la promoció de la recerca universitaria", young scientist category). She was appointed ICREA Research Professor in 2007 and in 2012 she moved to the Chemistry Department of the UB. Dr. Rovira is the author of about 120 publications in peer-reviewed journals, 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

– Raich L, Borodkin V, Fang W, Castro-Lopez J, van Aalten DMF, Hurtado-Guerrero R & Rovira C 2016, ‘A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations’, Journal of the American Chemical Society, vol. 138, pp 3325-3332.

– Thompson AJ, Speciale G, Iglesias-Fernández J, Hakki Z, Belz T, Cartmell A, Spears RJ, Chandler E, Temple MJ, Stepper J, Gilbert HJ, Rovira C, Williams S & Davies GJ 2016, ‘Evidence for a boat  conformation at the transition state of GH76 α-1,6-mannanases — key enzymes in bacterial and fungal mannoprotein metabolism’, Angewandte Chemie International Edition, vol. 55, pp 1949.

– Jin Y, Petricevic M, John A, Raich L, Jenkins H, Portela de Souza L, Cuskin F, Gilbert H, Rovira C, Goddart-Borger ED, Williams SJ & Davies GJ 2016, ‘A β-Mannanase with a lysozyme-like fold and a novel molecular catalytic mechanism’, ACS Central Science, vol. 2, pp 896-903.

– Ardevol A, Iglesias-Fernandez J, Rojas-Cervellera V & Rovira C 2016, ‘The reaction mechanism of retaining glycosyltransferases’, Biochemical Society Transactions, vol. 44, pp 51-60.

– Brun O, Agramunt J, Raich L, Rovira C, Pedroso E & Grandas A 2016, ‘Selective Derivatization of N-Terminal Cysteines Using Cyclopentenediones’, Organic Letters, vol. 18, pp 4836-4839.

– Raich L, Nin-Hill A, Ardèvol A, Rovira C 2016, ‘Enzymatic cleavage of glycosidic bonds: strategies on how to set up and control a QM/MM metadynamics simulation’, Methods Enzymology, 577, 159 – 183.

Selected research activities

Invited speaker

* Partnership for advanced computing in Europe (PRACEdays16). Prague, Check Republic (May 10-12). Keynote.

* 10th congress on electronic structure: principles and applications (ESPA). Castellón de la Plana, Spain (June 28 – July 2).

* 252th National ACS Meeting. Symposium on Advanced Potential Energy Surfaces. Philadelphia, USA (Aug. 21-25).


Master theses of Alba Nin-Hill and Joan Coines