| Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banas, A Barducci, ... Nature Methods 16 (8), 670-673, 2019 | 693 | 2019 |
| Funnel metadynamics as accurate binding free-energy method V Limongelli, M Bonomi, M Parrinello Proceedings of the National Academy of Sciences 110 (16), 6358-6363, 2013 | 406 | 2013 |
| Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps P Tiwary, V Limongelli, M Salvalaglio, M Parrinello Proceedings of the National Academy of Sciences 112 (5), E386-E391, 2015 | 374 | 2015 |
| Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition V Limongelli, M Bonomi, L Marinelli, FL Gervasio, A Cavalli, E Novellino, ... Proceedings of the National Academy of Sciences 107 (12), 5411-5416, 2010 | 238 | 2010 |
| Unbinding kinetics of a p38 MAP kinase type II inhibitor from metadynamics simulations R Casasnovas, V Limongelli, P Tiwary, P Carloni, M Parrinello Journal of the American Chemical Society 139 (13), 4780-4788, 2017 | 208 | 2017 |
| The G‐Triplex DNA V Limongelli, S De Tito, L Cerofolini, M Fragai, B Pagano, R Trotta, ... Angewandte Chemie International Edition 52 (8), 2269-2273, 2013 | 165 | 2013 |
| Protein–ligand binding with the coarse-grained Martini model PCT Souza, S Thallmair, P Conflitti, C Ramírez-Palacios, R Alessandri, ... Nature communications 11 (1), 3714, 2020 | 157 | 2020 |
| Structural and conformational requisites in DNA quadruplex groove binding: another piece to the puzzle S Cosconati, L Marinelli, R Trotta, A Virno, S De Tito, R Romagnoli, ... Journal of the American Chemical Society 132 (18), 6425-6433, 2010 | 120 | 2010 |
| Ligand binding free energy and kinetics calculation in 2020 V Limongelli Wiley Interdisciplinary Reviews: Computational Molecular Science, e1455, 2020 | 118 | 2020 |
| Sampling protein motion and solvent effect during ligand binding V Limongelli, L Marinelli, S Cosconati, C La Motta, S Sartini, L Mugnaini, ... Proceedings of the National Academy of Sciences 109 (5), 1467-1472, 2012 | 118 | 2012 |
| Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations F Moraca, J Amato, F Ortuso, A Artese, B Pagano, E Novellino, S Alcaro, ... Proceedings of the National Academy of Sciences 114 (11), E2136-E2145, 2017 | 115 | 2017 |
| Conformational changes in the epidermal growth factor receptor: role of the transmembrane domain investigated by coarse-grained metadynamics free energy calculations M Lelimousin, V Limongelli, MSP Sansom Journal of the American Chemical Society 138 (33), 10611-10622, 2016 | 110 | 2016 |
| Ligand binding free-energy calculations with funnel metadynamics S Raniolo, V Limongelli Nature Protocols 15 (9), 2837-2866, 2020 | 106 | 2020 |
| Design, synthesis, and biological evaluation of potent dual agonists of nuclear and membrane bile acid receptors C D’Amore, FS Di Leva, V Sepe, B Renga, C Del Gaudio, MV D’Auria, ... Journal of Medicinal Chemistry 57 (3), 937-954, 2014 | 99 | 2014 |
| Design, synthesis, and biological evaluation of novel aminobisphosphonates possessing an in vivo antitumor activity through a γδ-T lymphocytes-mediated activation mechanism D Simoni, N Gebbia, FP Invidiata, M Eleopra, P Marchetti, R Rondanin, ... Journal of medicinal chemistry 51 (21), 6800-6807, 2008 | 95 | 2008 |
| Mechanistic insight into ligand binding to G-quadruplex DNA FS Di Leva, E Novellino, A Cavalli, M Parrinello, V Limongelli Nucleic acids research 42 (9), 5447-5455, 2014 | 91 | 2014 |
| Calmodulin-dependent kinase II mediates vascular smooth muscle cell proliferation and is potentiated by extracellular signal regulated kinase E Cipolletta, S Monaco, AS Maione, L Vitiello, P Campiglia, L Pastore, ... Endocrinology 151 (6), 2747-2759, 2010 | 88 | 2010 |
| Modeling of Cdc25B dual specifity protein phosphatase inhibitors: docking of ligands and enzymatic inhibition mechanism A Lavecchia, S Cosconati, V Limongelli, E Novellino ChemMedChem: Chemistry Enabling Drug Discovery 1 (5), 540-550, 2006 | 85 | 2006 |
| G-triplex structure and formation propensity L Cerofolini, J Amato, A Giachetti, V Limongelli, E Novellino, M Parrinello, ... Nucleic acids research 42 (21), 13393-13404, 2014 | 84 | 2014 |
| Investigating the Mechanism of Substrate Uptake and Release in the Glutamate Transporter Homologue GltPh through Metadynamics Simulations G Grazioso, V Limongelli, D Branduardi, E Novellino, C De Micheli, ... Journal of the American Chemical Society 134 (1), 453-463, 2012 | 74 | 2012 |
