| Escaping free-energy minima A Laio, M Parrinello Proceedings of the National Academy of Sciences 99 (20), 12562-12566, 2002 | 3738 | 2002 |
| Clustering by fast search and find of density peaks A Rodriguez, A Laio Science 344 (6191), 1492-1496, 2014 | 2070 | 2014 |
| 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 | 1146 | 2008 |
| Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics M Iannuzzi, A Laio, M Parrinello Physical Review Letters 90 (23), 238302, 2003 | 720 | 2003 |
| A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations A Laio, J VandeVondele, U Rothlisberger The Journal of chemical physics 116 (16), 6941-6947, 2002 | 676 | 2002 |
| Predicting crystal structures: the Parrinello-Rahman method revisited R Martoňák, A Laio, M Parrinello Physical review letters 90 (7), 075503, 2003 | 485 | 2003 |
| 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 | 473 | 2005 |
| A bias-exchange approach to protein folding S Piana, A Laio The journal of physical chemistry B 111 (17), 4553-4559, 2007 | 449 | 2007 |
| 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 | 411 | 2006 |
| Equilibrium free energies from nonequilibrium metadynamics G Bussi, A Laio, M Parrinello Physical review letters 96 (9), 090601, 2006 | 398 | 2006 |
| 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 | 366 | 2006 |
| Physics of iron at Earth's core conditions A Laio, S Bernard, GL Chiarotti, S Scandolo, E Tosatti Science 287 (5455), 1027-1030, 2000 | 352 | 2000 |
| Amyloid β protein and Alzheimer’s disease: When computer simulations complement experimental studies J Nasica-Labouze, PH Nguyen, F Sterpone, O Berthoumieu, NV Buchete, ... Chemical reviews 115 (9), 3518-3563, 2015 | 327 | 2015 |
| A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations F Marinelli, F Pietrucci, A Laio, S Piana PLoS computational biology 5 (8), e1000452, 2009 | 259 | 2009 |
| Flexible docking in solution using metadynamics FL Gervasio, A Laio, M Parrinello Journal of the American Chemical Society 127 (8), 2600-2607, 2005 | 255 | 2005 |
| Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase AR Oganov, R Martoňák, A Laio, P Raiteri, M Parrinello Nature 438 (7071), 1142, 2005 | 241 | 2005 |
| A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions B Ensing, A Laio, M Parrinello, ML Klein The journal of physical chemistry B 109 (14), 6676-6687, 2005 | 232 | 2005 |
| D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations A Laio, J VandeVondele, U Rothlisberger The Journal of Physical Chemistry B 106 (29), 7300-7307, 2002 | 217 | 2002 |
| The Conformational Free Energy Landscape of β-d-Glucopyranose. Implications for Substrate Preactivation in β-Glucoside Hydrolases X Biarnés, A Ardevol, A Planas, C Rovira, A Laio, M Parrinello Journal of the American Chemical Society 129 (35), 10686-10693, 2007 | 198 | 2007 |
| An efficient real space multigrid QM/MM electrostatic coupling T Laino, F Mohamed, A Laio, M Parrinello Journal of Chemical Theory and Computation 1 (6), 1176-1184, 2005 | 181 | 2005 |
