| 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 | 270 | 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 | 200 | 1997 |
| 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 | 156 | 1999 |
| 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 | 151 | 2002 |
| 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 | 150 | 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 | 144 | 2006 |
| 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 | 137* | 2020 |
| 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 | 131 | 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 | 122 | 2006 |
| 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 | 111 | 1996 |
| 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 | 110 | 1998 |
| 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 | 99 | 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 | 96 | 2007 |
| 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 | 96 | 2003 |
| 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 | 94 | 2000 |
| 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 | 92 | 2010 |
| 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 | 85 | 2002 |
| Thermodynamics of stacking interactions in proteins S Marsili, R Chelli, V Schettino, P Procacci Physical Chemistry Chemical Physics 10 (19), 2673-2685, 2008 | 84 | 2008 |
| Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method R Chelli, S Ciabatti, G Cardini, R Righini, P Procacci The Journal of chemical physics 111 (9), 4218-4229, 1999 | 82 | 1999 |
| Electrostatic calculations and multiple time scales in molecular dynamics simulation of flexible molecular systems P Procacci, M Marchi, GJ Martyna The Journal of chemical physics 108 (21), 8799-8803, 1998 | 73 | 1998 |
Riccardo ChelliDepartment of Chemistry, University of Florence, ItalyEmail verificata su unifi.it
