The Research Group on Computational Biophysics is led by Dr. Gianni de Fabritiis. The group focuses on computational modeling and simulations of biological systems. We attempt to solve new scientific problems by developing new methodologies, software and ideas for bridging between the atomistic scale (femtoseconds, nanometers) and the biological molecular scale (micro- to milli-seconds).

The main research lines are:

  • In-silico protein-ligand binding, kinetics and thermodynamics
  • In-silico fragment based drug design
  • Intrinsically disordered proteins, multistate proteins, folding
  • Binding to GCPRs
  • Accelerated and distributed computing
  • Machine learning in molecular simulation data