Research groups

Computational and Theoretical Chemistry (CTC)

Our research line focusses on structural bioinformatics: the study of protein dynamcs and its relation to function. We have two main lines of research.
First, the mechanisms of enzyme catalysis. We use QM/MM methods combined with rare event sampling for the description of the chemical event. We use coarse grained methods to study large scale motions. We have worked with several different enzymes, such as glutamate kinases or class I and class II aldolases. The later in collaboration with a biotechnology group in our institute.
The second line of research focusses on intrinsically disordered proteins. We investigate its biophysical properties and we also develop methods to integrate experimental data to simulations. Because these proteins explore a large conformational space, NMR or SAXS measures are only populations averages that bear little information. Computational models, however are also limited and benefit from the use of the experimental data to define a realistic ensemble. The final question we still cannot anwer about intrinsically disordered proteins is how the sequence relates to its function.

Bioinformatics services offered

  • Description of catalytic mechanisms of enzyme.

  • Interpretation of instrinsically disordered protein spectroscopic data and simulation of ensembles