Bernetti M.; Masetti M.; Recanatini M.; Amaro R.E.; Cavalli A., An Integrated Markov State Model and Path Metadynamics Approach to Characterize Drug Binding Processes, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2019, 15, pp. 5689 - 5702 [Scientific article]
Bernetti M.; Masetti M.; Rocchia W.; Cavalli A., Kinetics of Drug Binding and Residence Time, «ANNUAL REVIEW OF PHYSICAL CHEMISTRY», 2019, 70, pp. 143 - 171 [Scientific article]
Schuetz, Doris A.; Bernetti, Mattia; Bertazzo, Martina; Musil, Djordje; Eggenweiler, Hans-Michael; Recanatini, Maurizio; Masetti, Matteo*; Ecker, Gerhard F.; Cavalli, Andrea, Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics, «JOURNAL OF CHEMICAL INFORMATION AND MODELING», 2019, 59, pp. 535 - 549 [Scientific article]
Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth A. Tribello, Pavel Banáš, Alessandro Barducci, Mattia Bernetti, Peter G. Bolhuis, Sandro Bottaro, Davide Branduardi, Riccardo Capelli, Paolo Carloni, Michele Ceriotti, Andrea Cesari, Haochuan Chen, Wei Chen, Francesco Colizzi, Sandip De, Marco De La Pierre, Davide Donadio, Viktor Drobot, Bernd Ensing, Andrew L. Ferguson, Marta Filizola, James S. Fraser, Haohao Fu, Piero Gasparotto, Francesco Luigi Gervasio, Federico Giberti, Alejandro Gil-Ley, Toni Giorgino, Gabriella T. Heller, Glen M. Hocky, Marcella Iannuzzi, Michele Invernizzi, Kim E. Jelfs, Alexander Jussupow, Evgeny Kirilin, Alessandro Laio, Vittorio Limongelli, Kresten Lindorff-Larsen, Thomas Löhr, Fabrizio Marinelli, Layla Martin-Samos, Matteo Masetti, Ralf Meyer, Angelos Michaelides, Carla Molteni, Tetsuya Morishita, Marco Nava, Cristina Paissoni, Elena Papaleo, Michele Parrinello, Jim Pfaendtner, Pablo Piaggi, GiovanniMaria Piccini, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Davide Provasi, David Quigley, Paolo Raiteri, Stefano Raniolo, Jakub Rydzewski, Matteo Salvalaglio, Gabriele Cesare Sosso, Vojtěch Spiwok, Jiří Šponer, David W. H. Swenson, Pratyush Tiwary, Omar Valsson, Michele Vendruscolo, Gregory A. Voth & Andrew White, Promoting transparency and reproducibility in enhanced molecular simulations, «NATURE METHODS», 2019, 16, pp. 670 - 673 [Scientific article]
Bernetti, Mattia; Rosini, Elena; Mollica, Luca; Masetti, Matteo; Pollegioni, Loredano; Recanatini, Maurizio; Cavalli, Andrea, Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors, «JOURNAL OF CHEMICAL INFORMATION AND MODELING», 2018, 58, pp. 2255 - 2265 [Scientific article]
Bertazzo, Martina; Bernetti, Mattia; Recanatini, Maurizio; Masetti, Matteo; Cavalli, Andrea, Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations, «JOURNAL OF CHEMICAL INFORMATION AND MODELING», 2018, 58, pp. 490-500 - 500 [Scientific article]
Morla-Folch, Judit; Gisbert-Quilis, Patricia; Masetti, Matteo; Garcia-Rico, Eduardo; Alvarez-Puebla, Ramon A.; Guerrini, Luca, Conformational SERS Classification of K-Ras Point Mutations for Cancer Diagnostics, «ANGEWANDTE CHEMIE. INTERNATIONAL EDITION», 2017, 56, pp. 2381 - 2385 [Scientific article]
Masetti, Matteo; Musiani, Francesco; Bernetti, Mattia; Falchi, Federico; Cavalli, Andrea; Ciurli, Stefano; Recanatini, Maurizio, Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2017, 38, pp. 1834 - 1843 [Scientific article]
Gioia, Dario; Bertazzo, Martina; Recanatini, Maurizio; Masetti, Matteo; Cavalli, Andrea, Dynamic Docking: A Paradigm Shift in Computational Drug Discovery, «MOLECULES», 2017, 22, pp. 2029 - 2029 [Scientific article]Open Access
Musiani, Francesco; Gioia, Dario; Masetti, Matteo; Falchi, Federico; Cavalli, Andrea; Recanatini, Maurizio; Ciurli, Stefano, Protein Tunnels: The Case of Urease Accessory Proteins, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2017, 13, pp. 2322 - 2331 [Scientific article]Open Access
Bernetti, Mattia; Masetti, Matteo; Pietrucci, Fabio; Blackledge, Martin; Jensen, Malene Ringkjobing; Recanatini, Maurizio; Mollica, Luca; Cavalli, Andrea, Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2017, 121, pp. 9572 - 9582 [Scientific article]
Patricia Gisbert-Quilis; Matteo Masetti; Judit Morla-Folch; Jamie M. Fitzgerald; Nicolas Pazos-Perez; Eduardo Garcia-Rico; Vincenzo Giannini; Ramon A. Alvarez-Puebla; Luca Guerrini, The Structure of Short and Genomic DNA at the Interparticle Junctions of Cationic Nanoparticles, «ADVANCED MATERIALS INTERFACES», 2017, 4, pp. 1700724 - 1700724 [Scientific article]
Colizzi, Francesco; Masetti, Matteo; Recanatini, Maurizio; Cavalli, Andrea, Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis, «THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS», 2016, 7, pp. 2899 - 2904 [Scientific article]
Ferraro, Mariarosaria; Masetti, Matteo; Recanatini, Maurizio; Cavalli, Andrea; Bottegoni, Giovanni, Mapping cholesterol interaction sites on serotonin transporter through coarse-grained molecular dynamics, «PLOS ONE», 2016, 11, Article number: e0166196 , pp. e0166196 - e0166196 [Scientific article]Open Access
Llabrés, Salomé; Juárez Jiménez, Jordi; Masetti, Matteo; Leiva, Rosana; Vázquez, Santiago; Gazzarrini, Sabrina; Moroni, Anna; Cavalli, Andrea; Luque, F. Javier, Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2016, 138, pp. 15345 - 15358 [Scientific article]
