| Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science A Laio, FL Gervasio Reports on Progress in Physics 71 (12), 126601, 2008 | 1948 | 2008 |
| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 1011 | 2019 |
| Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics P Raiteri, A Laio, FL Gervasio, C Micheletti, M Parrinello The journal of physical chemistry B 110 (8), 3533-3539, 2006 | 720 | 2006 |
| From A to B in free energy space D Branduardi, FL Gervasio, M Parrinello The Journal of chemical physics 126 (5), 2007 | 714 | 2007 |
| Assessing the accuracy of metadynamics A Laio, A Rodriguez-Fortea, FL Gervasio, M Ceccarelli, M Parrinello The journal of physical chemistry B 109 (14), 6714-6721, 2005 | 637 | 2005 |
| Free-energy landscape for β hairpin folding from combined parallel tempering and metadynamics G Bussi, FL Gervasio, A Laio, M Parrinello Journal of the American Chemical Society 128 (41), 13435-13441, 2006 | 616 | 2006 |
| The role of protein loops and linkers in conformational dynamics and allostery E Papaleo, G Saladino, M Lambrughi, K Lindorff-Larsen, FL Gervasio, ... Chemical reviews 116 (11), 6391-6423, 2016 | 484 | 2016 |
| Flexible docking in solution using metadynamics FL Gervasio, A Laio, M Parrinello Journal of the American Chemical Society 127 (8), 2600-2607, 2005 | 362 | 2005 |
| Stacking and T-shape competition in aromatic− aromatic amino acid interactions R Chelli, FL Gervasio, P Procacci, V Schettino Journal of the American Chemical Society 124 (21), 6133-6143, 2002 | 316 | 2002 |
| 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 | 273 | 2010 |
| Role of glutamine synthetase in angiogenesis beyond glutamine synthesis G Eelen, C Dubois, AR Cantelmo, J Goveia, U Brüning, M DeRan, ... Nature 561 (7721), 63-69, 2018 | 230 | 2018 |
| Understanding cryptic pocket formation in protein targets by enhanced sampling simulations V Oleinikovas, G Saladino, BP Cossins, FL Gervasio Journal of the American Chemical Society 138 (43), 14257-14263, 2016 | 224 | 2016 |
| New advances in metadynamics L Sutto, S Marsili, FL Gervasio Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (5), 771-779, 2012 | 213 | 2012 |
| Electronic structure of wet DNA. FL Gervasio, P Carloni, M Parrinello Phys Rev Lett 89 (10), 2002 | 208 | 2002 |
| Effects of oncogenic mutations on the conformational free-energy landscape of EGFR kinase L Sutto, FL Gervasio Proceedings of the National Academy of Sciences 110 (26), 10616-10621, 2013 | 206 | 2013 |
| Investigating cryptic binding sites by molecular dynamics simulations A Kuzmanic, GR Bowman, J Juarez-Jimenez, J Michel, FL Gervasio Accounts of chemical research 53 (3), 654-661, 2020 | 184 | 2020 |
| Phosphatidylinositol 4, 5-bisphosphate triggers activation of focal adhesion kinase by inducing clustering and conformational changes GM Goñi, C Epifano, J Boskovic, M Camacho-Artacho, J Zhou, ... Proceedings of the National Academy of Sciences 111 (31), E3177-E3186, 2014 | 172 | 2014 |
| Investigating drug–target association and dissociation mechanisms using metadynamics-based algorithms A Cavalli, A Spitaleri, G Saladino, FL Gervasio Accounts of chemical research 48 (2), 277-285, 2015 | 166 | 2015 |
| Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulations A Berteotti, A Cavalli, D Branduardi, FL Gervasio, M Recanatini, ... Journal of the American Chemical Society 131 (1), 244-250, 2009 | 161 | 2009 |
| From residue coevolution to protein conformational ensembles and functional dynamics L Sutto, S Marsili, A Valencia, FL Gervasio Proceedings of the National Academy of Sciences 112 (44), 13567-13572, 2015 | 151 | 2015 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
