Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies. - Matteo Masetti; Andrea Cavalli; Maurizio Recanatini (J. Comput. Chem., 2008)

Combining Dyad Protonation and Active Site Plasticity in BACE-1 Structure-Based Drug Design. - Puneet Kacker; Matteo Masetti; Martina Mangold; Giovanni Bottegoni; Andrea Cavalli (J. Chem. Inf. Model., 2012)

Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening. - Rosa Buonfiglio; Mariarosaria Ferraro; Federico Falchi; Andrea Cavalli; Matteo Masetti; Maurizio Recanatini (J. Chem. Inf. Model., 2013)

An Automated Docking Protocol for hERG Channel Blockers. - Giovanni Paolo Di Martino; Matteo Masetti; Luisa Ceccarini; Andrea Cavalli; Maurizio Recanatini (J. Chem. Inf. Model., 2013)

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)

Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study. - Linn S. M. Evenseth; Riccardo Ocello; Mari Gabrielsen; Matteo Masetti; Maurizio Recanatini; Ingebrigt Sylte; Andrea Cavalli (J. Chem. Inf. Model., 2020)

Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields. - Riccardo Ocello; Simone Furini; Francesca Lugli; Maurizio Recanatini; Carmen Domene; Matteo Masetti (J. Chem. Inf. Model., 2020)

Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach. - María Gálvez-Llompart; Riccardo Ocello; Laura Rullo; Serena Stamatakos; Irene Alessandrini; Riccardo Zanni; Iñaki Tuñón; Andrea Cavalli; Sanzio Candeletti; Matteo Masetti; Patrizia Romualdi; Maurizio Recanatini (J. Chem. Inf. Model., 2021)

Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243. - Flavio Costa; Riccardo Ocello; Carlo Guardiani; Alberto Giacomello; Matteo Masetti (J. Chem. Inf. Model., 2023)

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)