Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data. - Matteo Masetti; Francesco Musiani; Mattia Bernetti; Federico Falchi; Andrea Cavalli; Stefano Ciurli; Maurizio Recanatini (J. Comput. Chem., 2017)

Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors. - Mattia Bernetti; Elena Rosini; Luca Mollica; Matteo Masetti; Loredano Pollegioni; Maurizio Recanatini; Andrea Cavalli (J. Chem. Inf. Model., 2018)

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations. - Martina Bertazzo; Mattia Bernetti; Maurizio Recanatini; Matteo Masetti; Andrea Cavalli (J. Chem. Inf. Model., 2018)

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. - Doris A. Schuetz; Mattia Bernetti; Martina Bertazzo; Djordje Musil; Hans-Michael Eggenweiler; Maurizio Recanatini; Matteo Masetti; Gerhard F. Ecker; Andrea Cavalli (J. Chem. Inf. Model., 2019)

Similarities and Differences in Ligand Binding to Protein and RNA Targets: The Case of Riboflavin. - Stefano Bosio; Mattia Bernetti; Walter Rocchia; Matteo Masetti (J. Chem. Inf. Model., 2024)

Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals. - Dominga Evangelista; Elliot Nelson; Rachael Skyner; Ben Tehan; Mattia Bernetti; Marinella Roberti; Maria Laura Bolognesi; Giovanni Bottegoni (J. Chem. Inf. Model., 2025)

Path-Based Nonequilibrium Binding Free Energy Estimation, from Protein-Ligand to RNA-Ligand Binding. - Eleonora Serra; Alessia Ghidini; Riccardo Aguti; Mattia Bernetti; Sergio Decherchi; Andrea Cavalli (J. Chem. Inf. Model., 2025)