Welcome to the Carme Rovira group web site

Many fundamental biological processes, such as enzyme catalysis and some ligand-protein interactions, involve mechanisms in which chemical bonds are formed and/or broken, thus involving significant electronic changes. For instance, when oxygen binds to the heme iron atom of hemoglobin, the metal coordination and its spin state change from a penta-coordinated iron in a quintuplet state to an hexa-coordinated iron in a singlet spin state whose electron distribution has long been debated.  At the same time, a chemical bond between the oxygen molecule and the iron atom forms. Our research is focused on the study of reactive biological processes at atomic and electronic detail, using computer simulation. Our main tools are ab initio molecular dynamics (e.g. Car-Parrinello MD), enhanced sampling methods, classical MD and hybrid quantum mechanics/molecular mechanics (QM/MM) methods.  Most projects are being performed in collaboration with experimental groups of synthetic, chemical and structural biology.

Currently our research focuses on:  
  • Mechanisms of glycan biosynthesis and degradation
  • Design of activity-based probes for carbohydrate-active enzymes
  • Analysis of sugar conformations using ring puckering coordinates
  • Catalytic mechanisms of lytic polysaccharide monooxygenases
We participate in the MCSA IT Network
"
Training interdisciplinary glycoscientists to get a molecular-level grip on glycocodes at the human mucosa-microbiota interface"
(SWEET CROSSTALK) 
                                                                                                                       
Representative publications


 

The conformational free energy landscape of the mannoimidazole inhibitor (center panel) displays a strong preference for the transition state conformations found in beta-mannanases (Angew. Chem. Int. Ed. 53, 1087, 2014)