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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 ProcacciJournal of Chemical Theory and Computation|December 1, 2023
Dealing with Induced Fit, Conformational Selection, and Secondary Poses in Molecular Dynamics Simulations for Reliable Free Energy PredictionsPiero ProcacciThe Journal of Chemical Physics|October 17, 2019
Precision and computational efficiency of nonequilibrium alchemical methods for computing free energies of solvation. II. Unidirectional estimatesPiero ProcacciPageof 39