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.

Example of interaction between a bioactive compound and an RNA target

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, Senior Assistant Professor 

Riccardo Ocello,  IIT Collaborator  

Mattia Bernetti,  IIT Collaborator 

Riccardo Aguti, PhD Student

Veronica Bresciani, PhD Student

Stefano Bosio, PhD Student

Internship projects:

2/3 per year

Significant publications

    • Domene, C., Ocello, R., Masetti, M., Furini, S. (2021). "Ion conduction mechanisms as a fingerprint of potassium channels." J. Am. Chem. Soc. 143: 12181-12193.
    • 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.
    • 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.
    • De Vivo, M., Masetti, M., Bottegoni, G., Cavalli, A. (2016). "Role of molecular dynamics and related methods in drug discovery." Med. Chem. 59: 4035-4061.
    • Masetti, M., Xie, H., Krpetić, Z., Recanatini, M., Alvarez-Puebla R. A., Guerrini, L. (2015). "Revealing DNA interactions with exogenous agents by surface-enhanced Raman scattering." J. Am. Chem. Soc. 137: 469-476.