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Physical 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 ProcacciThe Journal of Chemical Physics|October 17, 2019
Accuracy, precision, and efficiency of nonequilibrium alchemical methods for computing free energies of solvation. I. Bidirectional approachesPiero ProcacciCurrent Opinion in Structural Biology|November 21, 2020
Methodological uncertainties in drug-receptor binding free energy predictions based on classical molecular dynamicsPiero ProcacciMolecules (Basel, Switzerland)|July 27, 2022
Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?Piero ProcacciJournal of Computational Chemistry|May 28, 2016
Reformulating the entropic contribution in molecular docking scoring functionsPiero ProcacciJournal of Chemical Information and Modeling|June 7, 2017
PrimaDORAC: A Free Web Interface for the Assignment of Partial Charges, Chemical Topology, and Bonded Parameters in Organic or Drug MoleculesPiero ProcacciPageof 10