An ab initio force field for the cofactors of bacterial photosynthesis. - Matteo Ceccarelli; Piero Procacci; Massimo Marchi (J. Comput. Chem., 2003)

Erratum - An ab initio force field for the cofactors of bacterial photosynthesis. - Matteo Ceccarelli; Piero Procacci; Massimo Marchi (J. Comput. Chem., 2006)

ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level. - Simone Marsili; Giorgio Federico Signorini; Riccardo Chelli; Massimo Marchi; Piero Procacci (J. Comput. Chem., 2010)

Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain. - Matteo Chioccioli; Simone Marsili; Claudia Bonaccini; Piero Procacci; Paola Gratteri (J. Chem. Inf. Model., 2012)

Reformulating the entropic contribution in molecular docking scoring functions. - Piero Procacci (J. Comput. Chem., 2016)

Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations. - Piero Procacci (J. Chem. Inf. Model., 2016)

PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules. - Piero Procacci (J. Chem. Inf. Model., 2017)

SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach. - Piero Procacci; Massimiliano Guarrasi; Guido Guarnieri (J. Comput. Aided Mol. Des., 2018)

CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout. - F. Iannone; Fiorenzo Ambrosino; Giovanni Bracco; Matteo De Rosa; Agostino Funel; Guido Guarnieri; Silvio Migliori; Filippo Palombi; Giovanni Ponti; Giuseppe Santomauro; Piero Procacci (HPCS, 2019)

Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands. - Marina Macchiagodena; Marco Pagliai; Claudia Andreini; Antonio Rosato; Piero Procacci (J. Chem. Inf. Model., 2019)

A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge. - Piero Procacci (J. Comput. Aided Mol. Des., 2020)

SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches. - Piero Procacci; Guido Guarnieri (J. Comput. Aided Mol. Des., 2020)

Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges. - Lorenzo Casbarra; Piero Procacci (J. Comput. Aided Mol. Des., 2021)

SAMPL7 blind predictions using nonequilibrium alchemical approaches. - Piero Procacci; Guido Guarnieri (J. Comput. Aided Mol. Des., 2021)

On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge. - Piero Procacci; Marina Macchiagodena (J. Comput. Aided Mol. Des., 2021)

Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS. - Marina Macchiagodena; Maurice Karrenbrock; Marco Pagliai; Piero Procacci (J. Chem. Inf. Model., 2021)

NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes. - Marina Macchiagodena; Marco Pagliai; Piero Procacci (J. Comput. Chem., 2023)