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The Journal of Chemical Physics|April 30, 2022
SAMPL9 blind predictions using nonequilibrium alchemical approachesPiero Procacci, Guido GuarnieriPhysical Chemistry Chemical Physics : PCCP|May 9, 2013
The conformational landscape of tartrate-based inhibitors of the TACE enzyme as revealed by Hamiltonian Replica Exchange simulationCarlo Guardiani, Piero ProcacciJournal of Computer-Aided Molecular Design|October 19, 2019
SAMPL6 blind predictions of water-octanol partition coefficients using nonequilibrium alchemical approachesPiero Procacci, Guido GuarnieriPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|November 13, 2009
Improving fast-switching free energy estimates by dynamical freezingPaolo Nicolini, Riccardo ChelliJournal of Chemical Theory and Computation|January 30, 2019
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 Druglike Organic MoleculesDario Vassetti, Marco Pagliai, Piero ProcacciChemical Physics Letters|April 22, 2020
Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modelingMarina Macchiagodena, Marco Pagliai, Piero ProcacciJournal of Computer-Aided Molecular Design|August 22, 2018
SAMPL6 host-guest blind predictions using a non equilibrium alchemical approachPiero Procacci, Massimiliano Guarrasi, Guido GuarnieriJournal of Computational Chemistry|January 27, 2023
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemesMarina Macchiagodena, Marco Pagliai, Piero ProcacciJournal of Molecular Graphics & Modelling|October 15, 2021
Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main proteaseMarina Macchiagodena, Marco Pagliai, Piero ProcacciJournal of Computational Chemistry|December 24, 2002
An ab initio force field for the cofactors of bacterial photosynthesisMatteo Ceccarelli, Piero Procacci, Massimo MarchiPageof 17