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Journal of Computational Chemistry|June 19, 2026
PrimaDORAC: An improved Web Interface for Rapid GAFF2 Parameter Assignment with ABCG2 Charge Models for Drug Design ApplicationsPiero ProcacciJournal of Chemical Theory and Computation|June 1, 2022
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium ApproachPiero ProcacciThe Journal of Chemical Physics|October 5, 2013
Multiple Bennett acceptance ratio made easy for replica exchange simulationsPiero ProcacciJournal of Computer-Aided Molecular Design|May 24, 2021
Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challengesLorenzo Casbarra, Piero ProcacciJournal of Chemical Theory and Computation|November 21, 2015
Fast Switching Alchemical Transformations in Molecular Dynamics SimulationsPiero Procacci, Chiara CardelliPhysical Chemistry Chemical Physics : PCCP|February 12, 2009
A potential of mean force estimator based on nonequilibrium work exponential averagesRiccardo Chelli, Piero ProcacciJournal of Chemical Theory and Computation|April 8, 2017
Statistical Mechanics of Ligand-Receptor Noncovalent Association, Revisited: Binding Site and Standard State Volumes in Modern Alchemical TheoriesPiero Procacci, Riccardo ChelliThe Journal of Physical Chemistry. B|February 4, 2010
Free energy reconstruction in bidirectional force spectroscopy experiments: the effect of the device stiffnessSimone Marsili, Piero ProcacciNeural Regeneration Research|June 29, 2020
Mounting evidence of FKBP12 implication in neurodegenerationGabriella Caminati, Piero ProcacciJournal of Computer-Aided Molecular Design|January 4, 2021
SAMPL7 blind predictions using nonequilibrium alchemical approachesPiero Procacci, Guido GuarnieriPageof 10