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Piero Procacci
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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
2782002
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
2011997
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
1552002
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
1541999
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
152*2020
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
1522006
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
1501999
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
1401999
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
1252006
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
1151998
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
1141996
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
1021996
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
1002003
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
992010
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
992007
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
962019
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
962000
Thermodynamics of stacking interactions in proteins
S Marsili, R Chelli, V Schettino, P Procacci
Physical Chemistry Chemical Physics 10 (19), 2673-2685, 2008
902008
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 & Simulationá…, 2019
892019
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
892002
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Articles 1–20