PROCACCI, PIERO
PROCACCI, PIERO
Chimica 'Ugo Schiff' - DICUS
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study
2022 Macchiagodena, Marina; Bassu, Gavino; Vettori, Irene; Fratini, Emiliano; Procacci, Piero; Pagliai, Marco
A coarse grain model for alpha-synuclein aggregation in "High Performance Computing on CRESCO infrastructure: research activities and results 2014"
2015 Procacci, Piero; Caminati, Gabriella
A compound for the determination of the protein FKBP12 and a sensor unit comprising it
2020 Caminati, Gabriella; Procacci, Piero; Menichetti, Stefano; Martina, Maria Raffaella; Marsili, Laura
A general algorithm for computing Voronoi volumes: Application to the hydrated crystal of myoglobin
1992 Piero Procacci;Riccardo Scateni
A potential of mean force estimator based on nonequilibrium work exponential averages
2009 Chelli, Riccardo; Procacci, Piero
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge
2020 Procacci P.
A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle
2002 Chelli, Riccardo; Procacci, Piero
A Very Fast Molecular Dynamics Method To Simulate Biomolecular Systems with Realistic Electrostatic Interactions
1996 Piero Procacci;Tom Darden;Massimo Marchi
A vibrational potential function for molecular dynamics simulation of buckminsterfullerene
1993 Procacci, P.; Cardini, G.; Salvi, P.R.
Accuracy, precision, and efficiency of nonequilibrium alchemical methods for computing free energies of solvation. I. Bidirectional approaches
2019 Procacci, Piero
Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations
2024 Karrenbrock, Maurice; Rizzi, Valerio; Procacci, Piero; Gervasio, Francesco Luigi
Alchemical determination of drug-receptor binding free energy: where we stand and where we could move to
2017 Procacci, Piero
Anharmonic calculation of bandwidths and frequency shifts in crystalline CO2
1987 Piero Procacci;Roberto Righini;Salvatore Califano
Anharmonic lattice dynamics and computer simulation for simple model systems
1992 P. PROCACCI; G. CARDINI; R. RIGHINI; S. CALIFANO
Antiproliferative role of natural and semi-synthetic tocopherols on colorectal cancer cells overexpressing the estrogen receptor β
2025 Irene Falsetti, Gaia Palmini, Roberto Zonefrati, Kristian Vasa, Simone Donati, Cinzia Aurilia, Allegra Baroncelli, Caterina Viglianisi, Francesco Ranaldi, Teresa Iantomasi, Piero Procacci, Stefano Menichetti, Maria Luisa Brandi
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 drug-like organic molecules
2019 Vassetti, Dario; Pagliai, Marco; Procacci, Piero
Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems
2005 Chelli, Riccardo; Barducci, Alessandro; Bellucci, Luca; Schettino, Vincenzo; Procacci, Piero
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation
2017 Giovannelli, Edoardo; Cioni, Matteo; Procacci, Piero; Cardini, Gianni; Pagliai, Marco; Volkov, Victor; Chelli, Riccardo
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework
2017 Giovannelli, Edoardo; Procacci, Piero; Cardini, Gianni; Pagliai, Marco; Volkov, Victor; Chelli, Riccardo
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges
2021 Casbarra L.; Procacci P.