Computational chemist at the University of Bologna, working on molecular recognition and simulations for medicine and the environment.
I study protein–ligand and supramolecular host–guest interactions, membranes, and nanomaterial interfaces. My projects include candidate drug-delivery systems, protein adsorption, and contaminant binding to graphene oxide for water remediation.
I use atomistic and coarse-grained molecular dynamics, docking, and virtual screening. I develop force-field parameters and molecular libraries, analyze structures and simulation trajectories, and build simulation workflows in Python and Bash for high-performance computing (HPC) systems.
My interests include fragrance chemistry and formulations, molecular databases, AI/ML and agentic workflows for molecular research, and the transfer of modelling methods between biological and materials systems.
Atomic structures and geometric models of eleven physiological regions in native human serum albumin, sampled in three independent 1 µs simulations. Includes protein and pocket representatives, cavity geometries and volume tables.
Coarse-grained models for linear perfluoroalkyl substances, with parameterization, validation and GROMACS simulation files.
Published in Journal of Chemical Theory and Computation (2026).
Article ·
Model library
Build and functionalize graphene oxide sheets with explicit connectivity. Includes QM reference and force-field parameterization workflows.
Build progressively cationized proteins through electrostatics-guided carboxyl amidation, relax their structures and export parameters for Amber, OpenMM and GROMACS.
Both tools are in development. See their READMEs for validation status; new parameters, charges and topologies are preliminary.