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Journal of Chemical Theory and Computation|November 8, 2017
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical ValidationEdoardo Giovannelli, Matteo Cioni, Piero Procacci, et al.The Journal of Chemical Physics|September 9, 2018
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic statesEdoardo Giovannelli, Cristina Gellini, Giangaetano Pietraperzia, et al.Physical Chemistry Chemical Physics : PCCP|June 19, 2019
Solvation free energies via alchemical simulations: let's get honest about sampling, once morePiero ProcacciJournal of Computer-Aided Molecular Design|April 12, 2020
A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challengePiero ProcacciThe Journal of Chemical Physics|April 24, 2015
Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixturesPiero ProcacciJournal of Chemical Theory and Computation|June 7, 2018
Myeloid Cell Leukemia 1 Inhibition: An in Silico Study Using Non-equilibrium Fast Double Annihilation TechnologyPiero ProcacciJournal of Computational Chemistry|May 14, 2025
PDBrestore: A Free Web Interface for Processing and Fixing Protein Chains From Raw PDB FilesPiero ProcacciPhysical Chemistry Chemical Physics : PCCP|May 20, 2016
I. Dissociation free energies of drug-receptor systems via non-equilibrium alchemical simulations: a theoretical frameworkPiero ProcacciJournal of Chemical Information and Modeling|May 28, 2016
Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical SimulationsPiero ProcacciJournal of Molecular Graphics & Modelling|December 17, 2016
Alchemical determination of drug-receptor binding free energy: Where we stand and where we could move toPiero ProcacciPageof 17