Computational chemist working on molecular modelling and biomolecular simulations at the University of Bologna.
My research focuses on atomistic and coarse-grained molecular dynamics, multiscale modelling, molecular docking and virtual screening to investigate molecular interactions in biological and nanomaterial systems.
- Molecular dynamics
- Multiscale & coarse-grained modelling
- Computational biophysics
- Molecular docking & virtual screening
- High-performance computing
Transferable Martini 3 coarse-grained models for linear PFAS, including force-field parametrization, validation and molecular dynamics applications.
Journal of Chemical Theory and Computation (2026)
Models and GROMACS simulation files