PROCACCI, PIERO

PROCACCI, PIERO  

Chimica 'Ugo Schiff' - DICUS  

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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
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.
Blind Predictions for the SAMPL9 Host-Guest Challenge 2021 piero procacci