Our research group focuses on the computational modeling and simulations of biological systems. Biological complexes, structured ensembles of proteins and nucleic acids dysfunctions result in severe diseases and in order to understand these diseases and develop treatments, the functional mechanisms of these biological complexes need to be elucidated. A crucial step in this process is the characterization of the structures and dynamics of these complexes and their interactions with synthetic molecules.
We aim to solve new scientific problems by developing new methodologies and ideas for bridging the atomistic scale (femtoseconds, nanometers) with the biological molecular scale (micro- to milli-seconds). The main research lines are:
- In-silico protein-ligand binding, kinetics and thermodynamics
- Computer-aided rational drug design
- Optimization and design of macromolecules for drug and DNA/RNA delivery
- Machine learning in molecular simulation data