| 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 | 309 | 2002 |
| ORAC: A molecular dynamics program to simulate complex molecular systems with realistic electrostatic interactions P Procacci, TA Darden, E Paci, M Marchi Journal of computational chemistry 18 (15), 1848-1862, 1997 | 212 | 1997 |
| Assessment of GAFF2 and OPLS-AA general force fields in combination with the water models TIP3P, SPCE, and OPC3 for the solvation free energy of druglike organic molecules D Vassetti, M Pagliai, P Procacci Journal of chemical theory and computation 15 (3), 1983-1995, 2019 | 202 | 2019 |
| Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling M Macchiagodena, M Pagliai, P Procacci Chemical Physics Letters 750, 137489, 2020 | 179* | 2020 |
| Glycerol condensed phases Part II. A molecular dynamics study of the conformational structure and hydrogen bonding R Chelli, P Procacci, G Cardini, S Califano Physical Chemistry Chemical Physics 1 (5), 879-885, 1999 | 173 | 1999 |
| Glycerol condensed phases Part I. A molecular dynamics study R Chelli, P Procacci, G Cardini, RG Della Valle, S Califano Physical Chemistry Chemical Physics 1 (5), 871-877, 1999 | 173 | 1999 |
| Self-healing umbrella sampling: a non-equilibrium approach for quantitative free energy calculations S Marsili, A Barducci, R Chelli, P Procacci, V Schettino The Journal of Physical Chemistry B 110 (29), 14011-14013, 2006 | 167 | 2006 |
| A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle R Chelli, P Procacci The Journal of chemical physics 117 (20), 9175-9189, 2002 | 160 | 2002 |
| Electrical response in chemical potential equalization schemes R Chelli, P Procacci, R Righini, S Califano The Journal of chemical physics 111 (18), 8569-8575, 1999 | 148 | 1999 |
| Metadynamics simulation of prion protein: β-structure stability and the early stages of misfolding A Barducci, R Chelli, P Procacci, V Schettino, FL Gervasio, M Parrinello Journal of the American Chemical Society 128 (8), 2705-2710, 2006 | 141 | 2006 |
| CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout F Iannone, F Ambrosino, G Bracco, M De Rosa, A Funel, G Guarnieri, ... 2019 International Conference on High Performance Computing & Simulation …, 2019 | 135 | 2019 |
| Coordinates scaling and multiple time step algorithms for simulation of solvated proteins in the NPT ensemble M Marchi, P Procacci The Journal of chemical physics 109 (13), 5194-5202, 1998 | 123 | 1998 |
| A very fast molecular dynamics method to simulate biomolecular systems with realistic electrostatic interactions P Procacci, T Darden, M Marchi The Journal of Physical Chemistry 100 (24), 10464-10468, 1996 | 120 | 1996 |
| ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level S Marsili, GF Signorini, R Chelli, M Marchi, P Procacci Journal of computational chemistry 31 (5), 1106-1116, 2010 | 110 | 2010 |
| An ab initio force field for the cofactors of bacterial photosynthesis M Ceccarelli, P Procacci, M Marchi Journal of computational chemistry 24 (2), 129-142, 2003 | 109 | 2003 |
| Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm P Procacci, M Marchi The Journal of chemical physics 104 (8), 3003-3012, 1996 | 107 | 1996 |
| Key role of the polarization anisotropy of water in modeling classical polarizable force fields JP Piquemal, R Chelli, P Procacci, N Gresh The Journal of Physical Chemistry A 111 (33), 8170-8176, 2007 | 101 | 2007 |
| Simulated structure, dynamics, and vibrational spectra of liquid benzene R Chelli, G Cardini, P Procacci, R Righini, S Califano, A Albrecht The journal of chemical physics 113 (16), 6851-6863, 2000 | 97 | 2000 |
| Thermodynamics of stacking interactions in proteins S Marsili, R Chelli, V Schettino, P Procacci Physical Chemistry Chemical Physics 10 (19), 2673-2685, 2008 | 96 | 2008 |
| The nature of intermolecular interactions between aromatic amino acid residues FL Gervasio, R Chelli, P Procacci, V Schettino Proteins: Structure, Function, and Bioinformatics 48 (1), 117-125, 2002 | 90 | 2002 |
Riccardo ChelliDepartment of Chemistry, University of Florence, ItalyVerified email at unifi.it
