| Role of molecular dynamics and related methods in drug discovery M De Vivo, M Masetti, G Bottegoni, A Cavalli Journal of medicinal chemistry 59 (9), 4035-4061, 2016 | 774 | 2016 |
| Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature Methods 16 (8), 670–673, 2019 | 409 | 2019 |
| QT prolongation through hERG K+ channel blockade: Current knowledge and strategies for the early prediction during drug development M Recanatini, E Poluzzi, M Masetti, A Cavalli, F De Ponti Medicinal research reviews 25 (2), 133-166, 2005 | 304 | 2005 |
| A catalytically silent FAAH-1 variant drives anandamide transport in neurons J Fu, G Bottegoni, O Sasso, R Bertorelli, W Rocchia, M Masetti, A Guijarro, ... Nature neuroscience 15 (1), 64-69, 2012 | 206 | 2012 |
| Dynamic docking: a paradigm shift in computational drug discovery D Gioia, M Bertazzo, M Recanatini, M Masetti, A Cavalli Molecules 22 (11), 2029, 2017 | 120 | 2017 |
| Three‐dimensional model of the human aromatase enzyme and density functional parameterization of the iron‐containing protoporphyrin IX for a molecular dynamics study of heme … AD Favia, A Cavalli, M Masetti, A Carotti, M Recanatini Proteins: Structure, Function, and Bioinformatics 62 (4), 1074-1087, 2006 | 98 | 2006 |
| Revealing DNA interactions with exogenous agents by surface-enhanced Raman scattering M Masetti, H Xie, Z Krpetić, M Recanatini, RA Alvarez-Puebla, L Guerrini Journal of the American Chemical Society 137 (1), 469-476, 2015 | 85 | 2015 |
| Kinetics of Drug Binding and Residence Time M Bernetti, M Masetti, W Rocchia, A Cavalli Annual Review of Physical Chemistry 70, 2019 | 80 | 2019 |
| Protein flexibility in drug discovery: from theory to computation R Buonfiglio, M Recanatini, M Masetti ChemMedChem 10 (7), 1141-1148, 2015 | 66 | 2015 |
| Exploring Complex Protein− Ligand Recognition Mechanisms with Coarse Metadynamics M Masetti, A Cavalli, M Recanatini, FL Gervasio The journal of physical chemistry B 113 (14), 4807-4816, 2009 | 66 | 2009 |
| Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations M Recanatini, A Cavalli, M Masetti ChemMedChem: Chemistry Enabling Drug Discovery 3 (4), 523-535, 2008 | 58 | 2008 |
| Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics DA Schuetz, M Bernetti, M Bertazzo, D Musil, HM Eggenweiler, ... Journal of Chemical Information and Modeling 59 (1), 535-549, 2019 | 57 | 2019 |
| Implicit solvent methods for free energy estimation S Decherchi, M Masetti, I Vyalov, W Rocchia European journal of medicinal chemistry 91, 27-42, 2015 | 53 | 2015 |
| Conformational SERS Classification of K‐Ras Point Mutations for Cancer Diagnostics J Morla‐Folch, P Gisbert‐Quilis, M Masetti, E Garcia‐Rico, ... Angewandte Chemie 129 (9), 2421-2425, 2017 | 52 | 2017 |
| Kinetic and thermochemical study of the antioxidant activity of sulfur‐containing analogues of vitamin E R Amorati, A Cavalli, MG Fumo, M Masetti, S Menichetti, C Pagliuca, ... Chemistry–A European Journal 13 (29), 8223-8230, 2007 | 52 | 2007 |
| Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies M Masetti, A Cavalli, M Recanatini Journal of computational chemistry 29 (5), 795-808, 2008 | 50 | 2008 |
| Density functional studies on the Nazarov reaction involving cyclic systems A Cavalli, M Masetti, M Recanatini, C Prandi, A Guarna, EG Occhiato Chemistry–A European Journal 12 (10), 2836-2845, 2006 | 47 | 2006 |
| Computational design and discovery of “minimally structured” hERG blockers A Cavalli, R Buonfiglio, C Ianni, M Masetti, L Ceccarini, R Caves, ... Journal of Medicinal Chemistry 55 (8), 4010-4014, 2012 | 39 | 2012 |
| Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas G Palermo, D Branduardi, M Masetti, A Lodola, M Mor, D Piomelli, ... Journal of medicinal chemistry 54 (19), 6612-6623, 2011 | 39 | 2011 |
| An Integrated Markov State Model and Path Metadynamics Approach To Characterize Drug Binding Processes M Bernetti, M Masetti, M Recanatini, RE Amaro, A Cavalli Journal of Chemical Theory and Computation 15 (10), 5689-5702, 2019 | 38 | 2019 |
Andrea CavalliDirector, CECAM, EPFL-Lausanne (CH) - Professor, University of Bologna (IT)Verified email at unibo.it
