| Extending the applicability of the nonlinear Poisson-Boltzmann equation: Multiple dielectric constants and multivalent ions W Rocchia, E Alexov, B Honig The Journal of Physical Chemistry B 105 (28), 6507-6514, 2001 | 1008 | 2001 |
| Rapid grid‐based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and … W Rocchia, S Sridharan, A Nicholls, E Alexov, A Chiabrera, B Honig Journal of computational chemistry 23 (1), 128-137, 2002 | 794 | 2002 |
| Wearable, redundant fabric-based sensor arrays for reconstruction of body segment posture F Lorussi, W Rocchia, EP Scilingo, A Tognetti, D De Rossi IEEE Sensors Journal 4 (6), 807-818, 2004 | 332 | 2004 |
| A catalytically silent FAAH-1 variant drives anandamide transport in neurons J Fu, G Bottegoni, O Sasso, R Bertorelli, W Rocchia, M Masetti, A Guijarro, ... Nature neuroscience 15 (1), 64-69, 2012 | 224 | 2012 |
| Steered Molecular Dynamics Simulations for Studying Protein–Ligand Interaction in Cyclin-Dependent Kinase 5 JS Patel, A Berteotti, S Ronsisvalle, W Rocchia, A Cavalli Journal of chemical information and modeling 54 (2), 470-480, 2014 | 182 | 2014 |
| Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations L Mollica, S Decherchi, SR Zia, R Gaspari, A Cavalli, W Rocchia Scientific reports 5 (1), 11539, 2015 | 154 | 2015 |
| The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning S Decherchi, A Berteotti, G Bottegoni, W Rocchia, A Cavalli Nature communications 6 (1), 6155, 2015 | 139 | 2015 |
| A general and Robust Ray-Casting-Based Algorithm for Triangulating Surfaces at the Nanoscale S Decherchi, W Rocchia PloS one 8 (4), e59744, 2013 | 133 | 2013 |
| Kinetics of drug binding and residence time M Bernetti, M Masetti, W Rocchia, A Cavalli Annual review of physical chemistry 70 (1), 143-171, 2019 | 129 | 2019 |
| Multiplexed discrimination of single amino acid residues in polypeptides in a single SERS hot spot JA Huang, MZ Mousavi, G Giovannini, Y Zhao, A Hubarevich, MA Soler, ... Angewandte Chemie International Edition 59 (28), 11423-11431, 2020 | 113 | 2020 |
| Systematic exploitation of multiple receptor conformations for virtual ligand screening G Bottegoni, W Rocchia, M Rueda, R Abagyan, A Cavalli PLoS One 6 (5), e18845, 2011 | 98 | 2011 |
| Mapping all-atom models onto one-bead coarse-grained models: General properties and applications to a minimal polypeptide model V Tozzini, W Rocchia, JA McCammon Journal of chemical theory and computation 2 (3), 667-673, 2006 | 92 | 2006 |
| Green fluorescent protein ground states: the influence of a second protonation site near the chromophore R Bizzarri, R Nifosì, S Abbruzzetti, W Rocchia, S Guidi, D Arosio, G Garau, ... Biochemistry 46 (18), 5494-5504, 2007 | 81 | 2007 |
| DelPhi web server: a comprehensive online suite for electostatic calculations of biological macromolecules and their complexes S Sarkar, S Witham, J Zhang, M Zhenirovskyy, W Rocchia, E Alexov Commun. Comput. Phys. 13 (1), 269-284, 2012 | 79 | 2012 |
| dMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide Docking D Spiliotopoulos, PL Kastritis, ASJ Melquiond, AMJJ Bonvin, G Musco, ... Frontiers in molecular biosciences 3, 46, 2016 | 78 | 2016 |
| A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins F Spyrakis, P Benedetti, S Decherchi, W Rocchia, A Cavalli, S Alcaro, ... Journal of chemical information and modeling 55 (10), 2256-2274, 2015 | 74 | 2015 |
| 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 | 72 | 2017 |
| Kinetic and structural insights into the mechanism of binding of sulfonamides to human carbonic anhydrase by computational and experimental studies R Gaspari, C Rechlin, A Heine, G Bottegoni, W Rocchia, D Schwarz, ... Journal of medicinal chemistry 59 (9), 4245-4256, 2016 | 69 | 2016 |
| Implicit solvent methods for free energy estimation S Decherchi, M Masetti, I Vyalov, W Rocchia European journal of medicinal chemistry 91, 27-42, 2015 | 67 | 2015 |
| Between algorithm and model: different molecular surface definitions for the Poisson-Boltzmann based electrostatic characterization of biomolecules in solution S Decherchi, J Colmenares, CE Catalano, M Spagnuolo, E Alexov, ... Communications in computational physics 13 (1), 61-89, 2013 | 65 | 2013 |
Andrea CavalliDirector, CECAM-EPFL - Professor, University of BolognaVerified email at unibo.it
