- Our research traverses from genomes to small molecules integrating systems, structural and computational pharmacology as well as chemo- and bioinformatics. Our work is divided into four interconnected but independent axes within which we combine the development and use of innovative computational methods with experimentally validation. Namely: 1. The reconstruction and simulation of metabolic networks; 2. The detection of binding-site structural similarities; 3. Simulation of dynamic aspects of protein function; and 4. The development of docking algorithms.
Current Research Projects
- Ultra-massive virtual screening campaigns of several targets involved in bacterial and viral diseases as well as human diseases. Understanding and exploiting the effect of dynamics on function within drug and protein design. Drug repurposing, protein-engineering.
Tools and Expertises
- Computational structural and systems biology, chemoinformatics, computational biophysics.