Welcome to the Carme Rovira group web site 

Many fundamental biological processes, such as enzyme catalysis and certain 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 pentacordinated iron in a quintuplet state to an hexacoordinated iron in a singlet spin state whose electron distribution has long been debated.  At the same time, a covalent bond between the oxygen molecule and the iron atom forms. Our research is focused on the study of 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 biosynthesis and degradation of carbohydrates (postdoc position available !!)
  • Catalase and peroxidase catalytic mechanisms.
  • Gold clusters and nanoparticles and their interaction with proteins.
We participate in the H2020 project:logo
Recent 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)