Piero Procacci

Publication Activity (10 Years)

Years Active: 2003-2023
Publications (10 Years): 13

Top Topics

Scoring Function

Unbiased Estimator

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Marina Macchiagodena, Marco Pagliai, Piero Procacci
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes. J. Comput. Chem. 44 (12) (2023)
Piero Procacci, Marina Macchiagodena
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge. J. Comput. Aided Mol. Des. 35 (10) (2021)
Marina Macchiagodena, Maurice Karrenbrock, Marco Pagliai, Piero Procacci
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS. J. Chem. Inf. Model. 61 (11) (2021)
Lorenzo Casbarra, Piero Procacci
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges. J. Comput. Aided Mol. Des. 35 (6) (2021)
Piero Procacci, Guido Guarnieri
SAMPL7 blind predictions using nonequilibrium alchemical approaches. J. Comput. Aided Mol. Des. 35 (1) (2021)
Piero Procacci, Guido Guarnieri
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches. J. Comput. Aided Mol. Des. 34 (4) (2020)
Piero Procacci
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge. J. Comput. Aided Mol. Des. 34 (6) (2020)
Marina Macchiagodena, Marco Pagliai, Claudia Andreini, Antonio Rosato, Piero Procacci
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands. J. Chem. Inf. Model. 59 (9) (2019)
F. Iannone, Fiorenzo Ambrosino, Giovanni Bracco, Matteo De Rosa, Agostino Funel, Guido Guarnieri, Silvio Migliori, Filippo Palombi, Giovanni Ponti, Giuseppe Santomauro, Piero Procacci
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout. HPCS (2019)
Piero Procacci, Massimiliano Guarrasi, Guido Guarnieri
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach. J. Comput. Aided Mol. Des. 32 (10) (2018)
Piero Procacci
PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug Molecules. J. Chem. Inf. Model. 57 (6) (2017)
Piero Procacci
Reformulating the entropic contribution in molecular docking scoring functions. J. Comput. Chem. 37 (19) (2016)
Piero Procacci
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations. J. Chem. Inf. Model. 56 (6) (2016)
Matteo Chioccioli, Simone Marsili, Claudia Bonaccini, Piero Procacci, Paola Gratteri
Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain. J. Chem. Inf. Model. 52 (2) (2012)
Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, Massimo Marchi, Piero Procacci
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level. J. Comput. Chem. 31 (5) (2010)
Matteo Ceccarelli, Piero Procacci, Massimo Marchi
Erratum - An ab initio force field for the cofactors of bacterial photosynthesis. J. Comput. Chem. 27 (13) (2006)
Matteo Ceccarelli, Piero Procacci, Massimo Marchi
An ab initio force field for the cofactors of bacterial photosynthesis. J. Comput. Chem. 24 (2) (2003)