Medicinal Computational Chemistry. Coordinator: Recanatini

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

Research themes 

- Application and development of simulation methods based on Molecular Dynamics: our research group has a consolidated experience in the use of advanced simulation methods, both atomistic and multiscale, and enhanced sampling.
- 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.
- Analysis of interaction networks for the study and identification of new targets and new biologically active compounds: a new line of research is focused on the use of Network Science for the prediction of ligand-target associations and the study of target systems

Lab Members

Maurizio Recanatini: group Coordinator. Write to Maurizio Recanatini, or visit his page.
Andrea Cavalli. Write to Andrea Cavalli, or visit his page.
Matteo Masetti. Write to Matteo Masetti, or visit his page.
Riccardo Ocello. Write to Riccardo Ocello.
Chiara Cabrelle.
Luca Menestrina.

Internship projects:

2 x year

Significant publications

Bernetti, M., Masetti. M., Recanatini, M., Amaro, R.E. and Cavalli A. (2019) “An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes.” J Chem Theory Comput. 15: 5689-5702. /10.1021/acs.jctc.9b00450.

Schuetz, D.A., Bernetti, M., Bertazzo, M., Musil, D., Eggenweiler, H.M., Recanatini, M., Masetti, M., Ecker, G.F. and Cavalli, A. (2019) “Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.” J Chem Inf Model. 59:535-549.

Masetti, M., Berti, C., Ocello, R., Di Martino, G.P., Recanatini, M., Fiegna, C. and Cavalli, A. (2016) “Multiscale Simulations of a Two-Pore Potassium Channel.” J Chem Theory Comput. 12:5681-5687.

Buonfiglio, R., Ferraro, M., Falchi, F., Cavalli, A., Masetti, M. and Recanatini, M. (2013) “Collecting and assessing human lactate dehydrogenase-A conformations for structure-based virtual screening.” J Chem Inf Model. 53: 2792-2797.

Cavalli, A., Buonfiglio, R., Ianni, C., Masetti, M., Ceccarini, L., Caves, R., Chang, M.W., Mitcheson, J.S., Roberti, M. and Recanatini, M. (2012) “Computational design and discovery of "minimally structured" hERG blockers.” J Med Chem. 55:4010-4014.