| The role and perspective of ab initio molecular dynamics in the study of biological systems P Carloni, U Rothlisberger, M Parrinello Accounts of Chemical Research 35 (6), 455-464, 2002 | 315 | 2002 |
| Electronic structure of wet DNA FL Gervasio, P Carloni, M Parrinello Physical review letters 89 (10), 108102, 2002 | 196 | 2002 |
| Accurate and efficient description of protein vibrational dynamics: comparing molecular dynamics and Gaussian models C Micheletti, P Carloni, A Maritan Proteins: Structure, Function, and Bioinformatics 55 (3), 635-645, 2004 | 190 | 2004 |
| Key Steps of the cis-Platin-DNA Interaction: Density Functional Theory-Based Molecular Dynamics Simulations P Carloni, M Sprik, W Andreoni The Journal of Physical Chemistry B 104 (4), 823-835, 2000 | 182 | 2000 |
| Coarse-grained model of proteins incorporating atomistic detail of the active site M Neri, C Anselmi, M Cascella, A Maritan, P Carloni Physical review letters 95 (21), 218102, 2005 | 179 | 2005 |
| Potassium and Sodium Binding to the Outer Mouth of the K+ Channel L Guidoni, V Torre, P Carloni Biochemistry 38 (27), 8599-8604, 1999 | 174 | 1999 |
| Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease S Piana, P Carloni, M Parrinello Journal of molecular biology 319 (2), 567-583, 2002 | 163 | 2002 |
| Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa M Cascella, A Magistrato, I Tavernelli, P Carloni, U Rothlisberger Proceedings of the National Academy of Sciences 103 (52), 19641-19646, 2006 | 152 | 2006 |
| Drug resistance in HIV‐1 protease: flexibility‐assisted mechanism of compensatory mutations S Piana, P Carloni, U Rothlisberger Protein Science 11 (10), 2393-2402, 2002 | 149 | 2002 |
| Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site S Piana, D Sebastiani, P Carloni, M Parrinello Journal of the American Chemical Society 123 (36), 8730-8737, 2001 | 149 | 2001 |
| Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations F Pietrucci, F Marinelli, P Carloni, A Laio Journal of the American Chemical Society 131 (33), 11811-11818, 2009 | 144 | 2009 |
| Conformational flexibility of the catalytic Asp dyad in HIV‐1 protease: an ab initio study on the free enzyme S Piana, P Carloni Proteins: Structure, Function, and Bioinformatics 39 (1), 26-36, 2000 | 137 | 2000 |
| Water and potassium dynamics inside the KcsA K+ channel L Guidoni, V Torre, P Carloni FEBS letters 477 (1-2), 37-42, 2000 | 128 | 2000 |
| Targeting biomolecular flexibility with metadynamics V Leone, F Marinelli, P Carloni, M Parrinello Current opinion in structural biology 20 (2), 148-154, 2010 | 127 | 2010 |
| Reaction mechanism of HIV-1 protease by hybrid Car-Parrinello/classical MD simulations S Piana, D Bucher, P Carloni, U Rothlisberger The Journal of Physical Chemistry B 108 (30), 11139-11149, 2004 | 127 | 2004 |
| Target-related applications of first principles quantum chemical methods in drug design A Cavalli, P Carloni, M Recanatini Chemical reviews 106 (9), 3497-3519, 2006 | 124 | 2006 |
| Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations K Spiegel, U Rothlisberger, P Carloni The Journal of Physical Chemistry B 108 (8), 2699-2707, 2004 | 121 | 2004 |
| Bioinorganic chemistry of Parkinson’s disease: structural determinants for the copper-mediated amyloid formation of alpha-synuclein A Binolfi, EE Rodriguez, D Valensin, N D’Amelio, E Ippoliti, G Obal, ... Inorganic chemistry 49 (22), 10668-10679, 2010 | 119 | 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 | 114 | 2017 |
| Insights into the binding of Phenyltiocarbamide (PTC) agonist to its target human TAS2R38 bitter receptor X Biarnés, A Marchiori, A Giorgetti, C Lanzara, P Gasparini, P Carloni, ... PloS one 5 (8), e12394, 2010 | 108 | 2010 |
