Piero Procacci

According to our database, Piero Procacci authored at least 17 papers between 2003 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2023

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

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

On the NS-DSSB unidirectional estimates in the SAMPL6 SAMPLing challenge.

Piero Procacci, Marina Macchiagodena

J. Comput. Aided Mol. Des., 2021

SAMPL7 blind predictions using nonequilibrium alchemical approaches.

Piero Procacci, Guido Guarnieri

J. Comput. Aided Mol. Des., 2021

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

2020

SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approaches.

Piero Procacci, Guido Guarnieri

J. Comput. Aided Mol. Des., 2020

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

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

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

Proceedings of the 17th International Conference on High Performance Computing & Simulation, 2019

2018

SAMPL6 host-guest blind predictions using a non equilibrium alchemical approach.

Piero Procacci, Massimiliano Guarrasi, Guido Guarnieri

J. Comput. Aided Mol. Des., 2018

2017

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., June, 2017

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

Reformulating the entropic contribution in molecular docking scoring functions.

Piero Procacci

J. Comput. Chem., 2016

2012

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

2010

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

2006

Erratum - An ab initio force field for the cofactors of bacterial photosynthesis.

Matteo Ceccarelli, Piero Procacci, Massimo Marchi

J. Comput. Chem., 2006

2003

An ab initio force field for the cofactors of bacterial photosynthesis.

Matteo Ceccarelli, Piero Procacci, Massimo Marchi

J. Comput. Chem., 2003