Piero Procacci

17 papers Journal 16Unranked 1
YearRankTypeTitle / Venue / Authors
2023 J jnl
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.
Marina Macchiagodena, Marco Pagliai, Piero Procacci
2021 J jnl
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges.
J. Comput. Aided Mol. Des.
Lorenzo Casbarra, Piero Procacci
2021 J jnl
On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge.
J. Comput. Aided Mol. Des.
Piero Procacci, Marina Macchiagodena
2021 J jnl
SAMPL7 blind predictions using nonequilibrium alchemical approaches.
J. Comput. Aided Mol. Des.
Piero Procacci, Guido Guarnieri
2021 J jnl
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS.
J. Chem. Inf. Model.
Marina Macchiagodena, Maurice Karrenbrock, Marco Pagliai, Piero Procacci
2020 J jnl
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge.
J. Comput. Aided Mol. Des.
Piero Procacci
2020 J jnl
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches.
J. Comput. Aided Mol. Des.
Piero Procacci, Guido Guarnieri
2019 — conf
CRESCO ENEA HPC clusters: a working example of a multifabric GPFS Spectrum Scale layout.
HPCS
F. Iannone, Fiorenzo Ambrosino, Giovanni Bracco, Matteo De Rosa, Agostino Funel, Guido Guarnieri, Silvio Migliori, Filippo Palombi, Giovanni Ponti, Giuseppe Santomauro, Piero Procacci
2019 J jnl
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.
Marina Macchiagodena, Marco Pagliai, Claudia Andreini, Antonio Rosato, Piero Procacci
2018 J jnl
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.
J. Comput. Aided Mol. Des.
Piero Procacci, Massimiliano Guarrasi, Guido Guarnieri
2017 J jnl
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.
Piero Procacci
2016 J jnl
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations.
J. Chem. Inf. Model.
Piero Procacci
2016 J jnl
Reformulating the entropic contribution in molecular docking scoring functions.
J. Comput. Chem.
Piero Procacci
2012 J jnl
Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain.
J. Chem. Inf. Model.
Matteo Chioccioli, Simone Marsili, Claudia Bonaccini, Piero Procacci, Paola Gratteri
2010 J jnl
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.
J. Comput. Chem.
Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, Massimo Marchi, Piero Procacci
2006 J jnl
Erratum - An ab initio force field for the cofactors of bacterial photosynthesis.
J. Comput. Chem.
Matteo Ceccarelli, Piero Procacci, Massimo Marchi
2003 J jnl
An ab initio force field for the cofactors of bacterial photosynthesis.
J. Comput. Chem.
Matteo Ceccarelli, Piero Procacci, Massimo Marchi