| 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 | 1005 | 2016 |
| Metadynamics as a tool for exploring free energy landscapes of chemical reactions B Ensing, M De Vivo, Z Liu, P Moore, ML Klein Accounts of chemical research 39 (2), 73-81, 2006 | 440 | 2006 |
| Catalytic metal ions and enzymatic processing of DNA and RNA G Palermo, A Cavalli, ML Klein, M Alfonso-Prieto, M Dal Peraro, ... Accounts of chemical research 48 (2), 220-228, 2015 | 159 | 2015 |
| Metal–ligand interactions in drug design L Riccardi, V Genna, M De Vivo Nature Reviews Chemistry 2 (7), 100-112, 2018 | 153 | 2018 |
| Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism M De Vivo, M Dal Peraro, ML Klein Journal of the American Chemical Society 130 (33), 10955-10962, 2008 | 152 | 2008 |
| A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase A Cavalli, G Bottegoni, C Raco, M De Vivo, M Recanatini Journal of medicinal chemistry 47 (16), 3991-3999, 2004 | 89 | 2004 |
| Bridging quantum mechanics and structure-based drug design. M De Vivo Frontiers in bioscience: a journal and virtual library 16, 1619, 2011 | 83 | 2011 |
| Identification and characterization of carprofen as a multitarget fatty acid amide hydrolase/cyclooxygenase inhibitor AD Favia, D Habrant, R Scarpelli, M Migliore, C Albani, SM Bertozzi, ... Journal of medicinal chemistry 55 (20), 8807-8826, 2012 | 81 | 2012 |
| Recent advances in dynamic docking for drug discovery M De Vivo, A Cavalli Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (6), e1320, 2017 | 76 | 2017 |
| Nanoparticle-based receptors mimic protein-ligand recognition L Riccardi, L Gabrielli, X Sun, F De Biasi, F Rastrelli, F Mancin, M De Vivo Chem 3 (1), 92-109, 2017 | 74 | 2017 |
| A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations A Lodola, D Branduardi, M De Vivo, L Capoferri, M Mor, D Piomelli, ... PLoS One 7 (2), e32397, 2012 | 72 | 2012 |
| A self-activated mechanism for nucleic acid polymerization catalyzed by DNA/RNA polymerases V Genna, P Vidossich, E Ippoliti, P Carloni, M De Vivo Journal of the American Chemical Society 138 (44), 14592-14598, 2016 | 69 | 2016 |
| Proton shuttles and phosphatase activity in soluble epoxide hydrolase M De Vivo, B Ensing, M Dal Peraro, GA Gomez, DW Christianson, ... Journal of the American Chemical Society 129 (2), 387-394, 2007 | 68 | 2007 |
| Allosteric communication networks in proteins revealed through pocket crosstalk analysis G La Sala, S Decherchi, M De Vivo, W Rocchia ACS central science 3 (9), 949-960, 2017 | 66 | 2017 |
| The increasing role of QM/MM in drug discovery A Lodola, M De Vivo Advances in protein chemistry and structural biology 87, 337-362, 2012 | 64 | 2012 |
| Understanding the effect of magnesium ion concentration on the catalytic activity of ribonuclease H through computation: does a third metal binding site modulate endonuclease … MH Ho, M De Vivo, M Dal Peraro, ML Klein Journal of the American Chemical Society 132 (39), 13702-13712, 2010 | 64 | 2010 |
| A binding site for nonsteroidal anti-inflammatory drugs in fatty acid amide hydrolase L Bertolacci, E Romeo, M Veronesi, P Magotti, C Albani, M Dionisi, ... Journal of the American Chemical Society 135 (1), 22-25, 2013 | 62 | 2013 |
| Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations M Dal Peraro, K Spiegel, G Lamoureux, M De Vivo, WF DeGrado, ... Journal of structural biology 157 (3), 444-453, 2007 | 61 | 2007 |
| Computational study of the phosphoryl transfer catalyzed by a cyclin‐dependent kinase M De Vivo, A Cavalli, P Carloni, M Recanatini Chemistry–A European Journal 13 (30), 8437-8444, 2007 | 60 | 2007 |
| Molecular simulations highlight the role of metals in catalysis and inhibition of type II topoisomerase G Palermo, M Stenta, A Cavalli, M Dal Peraro, M De Vivo Journal of chemical theory and computation 9 (2), 857-862, 2013 | 54 | 2013 |
Andrea CavalliDirector, CECAM, EPFL-Lausanne (CH) - Professor, University of Bologna (IT)Verified email at unibo.it
