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Department of Pharmacy and Biotechnology - FABIT

Medicinal Computational Chemistry. Coordinator: Masetti

Our research is focused on the application and development in silico tools, mainly based on computational chemistry/biology and molecular simulations, with the aim of rationalizing and predicting the properties and characteristics of molecular systems of pharmaceutical interest.

Areas: Drug discovery and development Genomics
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 

Veronica Bresciani, PhD Student

Stefano Bosio, PhD Student


Internship projects

2/3 per year

Significant publications

  • Bernetti, M.; Bosio, S.; Bresciani, V.; Falchi, F.; Masetti, M. (2024). " Probing allosteric communication with combined molecular dynamics simulations and network analysis." Opin. Struct. Biol. 86: 1-10. https://doi.org/10.1016/j.sbi.2024.102820.
  • 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.
  • Bernetti, M.; Masetti, M.; Recanatini, M.; Amaro, R. E.; Cavalli, A. (2019). "An integrated Markov State Model and path metadynamics approach to characterize drug binding processes." Chem. Theor. Comput. 15: 5689-5702. https://doi.org/10.1021/acs.jctc.9b00450.
  • Schuetz, D. A.; Bernetti, M.; Bertazzo, M.; Musil, D.; Eggenweiler, H. M.; Recanatini, M.; Ecker, G. F.; Cavalli, A. (2019). "Predicting residence time and drug unbinding pathway through scaled molecular dynamics." Chem. Inf. Model. 59: 535-549. https://doi.org/10.1021/acs.jcim.8b00614.
  • Sondo, E.; Falchi, F.; Caci, E.; Ferrea, L.; Giacomini, E.; Pesce, E.; Tomati, V.; Bertozzi, S. M.; Goldoni, L.; Armirotti, A.; Ravazzolo, R.; Cavalli, A. (2018). "Pharmacological Inhibition of the Ubiquitin Ligase RNF5 Rescues F508del-CFTR in Cystic Fibrosis Airway Epithelia." Cell Chem. Biol. 25: 891-905. https://doi.org/10.1016/j.chembiol.2018.04.010.

in evidence

Contacts