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Physical Chemistry Chemical Physics : PCCP|July 11, 2024
Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host-guest systemsZhaoxi Sun, Piero ProcacciThe Journal of Chemical Physics|April 1, 2023
SAMPL9 blind predictions for toluene/water partition coefficients using nonequilibrium alchemical approachesPiero Procacci, Guido GuarnieriThe 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 Chemistry Chemical Physics : PCCP|October 7, 2016
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studiesMarina Macchiagodena, Giordano Mancini, Marco Pagliai, et al.Journal 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 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 Chemical Theory and Computation|November 19, 2015
Energy-Driven Undocking (EDU-HREM) in Solute Tempering Replica Exchange SimulationsPiero Procacci, Marco Bizzarri, Simone MarsiliPhysical Chemistry Chemical Physics : PCCP|May 20, 2016
II. Dissociation free energies in drug-receptor systems via nonequilibrium alchemical simulations: application to the FK506-related immunophilin ligandsFrancesca Nerattini, Riccardo Chelli, Piero ProcacciPageof 10