Medicinal Computational Chemistry. Coordinator: Masetti

Example of a system investigated through molecular simulations.

Research themes 

- Docking and Virtual-Screening Studies: our research group routinely uses Docking and Virtual Screening methods to accelerate the process of identifying and developing bioactive molecules.

- Application and development of methods based on Molecular Dynamics simulations: our research group has consolidated experience in the use of advanced simulation methods, both atomistic and multiscale, and enhanced sampling.

Lab Members

Matteo Masetti, Associate Professor

Andrea Cavalli, Full Professor 

Federico Falchi, Associate Professor 

Internship projects

2/3 per year

Significant publications

• Bresciani, V.; Rinaldi, F.; Franco, P.; Girotto, S.; Cavalli, A.; Langer, J. D.; Masetti, M.; Bernetti, M. (2025). “Dissecting the RAD51-BRC4 Interaction Landscape through Integrative Molecular Simulations and Experimental Biophysics.” Chem. Inf. Model. 65: 11965-11978. https://doi.org/10.1021/acs.jcim.5c01639.
• Marotta, G.; Massenzio, F.; Ortega, J.; Russo, D.; Penna, I.; Falchi, F.; Babini, G.; Petralla, S.; Scarpelli, R.; Roggiolani, E.; Fricker, G.; Rosini, M.; Cavalli, A.; Monti, B.; Minarini, A.; Basagni, F. (2025) “Exploration of the Neuromodulatory Properties of Fyn and GSK-3β Kinases Exploiting 7-Azaindole-Based Inhibitors.” J. Med. Chem. 68: 17130-17154. https://doi.org/10.1021/acs.jmedchem.5c00629.
• Romeo, E.; Saccoliti, F.; Ocello, R.; Andonaia, A.; Allegretta, C.; Pastorino, C.; Pedemonte, N.; Falchi, F.; Laselva, O.; Bandiera, T.; Bertozzi, F. (2025) “Target Identification with Live-Cell Photoaffinity Labeling and Mechanism of Action Elucidation of ARN23765, a Highly Potent CFTR Corrector” J. Med. Chem. 68: 4596-4618. https://doi.org/10.1021/acs.jmedchem.4c02654.
• Masi, M.; Poppi, L.; Previtali, V.; Nelson, S. R.; Wynne, K.; Varignani, G.; Falchi, F.; Veronesi, M.; Albanesi, E.; Tedesco, D.; De Franco, F.; Ciamarone, A.; Myers, S. H.; Ortega, J. A.; Bagnolini, G.; Ferrandi, G.; Farabegoli, F.; Tirelli, N.; Di Stefano, G.; Oliviero, G.; Walsh, N.; Roberti, M.; Girotto, S.; Cavalli, A. (2025) “Investigating synthetic lethality and PARP inhibitor resistance in pancreatic cancer through enantiomer differential activity.” Cell Death Discov. 11: 106. https://doi.org/10.1038/s41420-025-02382-3.
• Domene, C.; Ocello, R.; Masetti, M.; Furini, S. (2021). "Ion conduction mechanisms as a fingerprint of potassium channels." Am. Chem. Soc. 143: 12181-12193. https://doi.org/10.1021/jacs.1c04802.