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Journal 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 Procacci
The Journal of Physical Chemistry. B|July 6, 2010
Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulationsPaolo Nicolini, Piero Procacci, Riccardo Chelli
Journal of Computational Chemistry|December 24, 2002
An ab initio force field for the cofactors of bacterial photosynthesisMatteo Ceccarelli, Piero Procacci, Massimo Marchi
The Journal of Chemical Physics|July 13, 2005
Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phasesRiccardo Chelli, Vincenzo Schettino, Piero Procacci
Chemmedchem|March 8, 2024
Identification of Potential Inhibitors of the SARS-CoV-2 NSP13 Helicase via Structure-Based Ligand Design, Molecular Docking and Nonequilibrium Alchemical SimulationsGiorgio Di Paco, Marina Macchiagodena, Piero Procacci
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|August 7, 2007
Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulationsRiccardo Chelli, Simone Marsili, Alessandro Barducci, et al.
The Journal of Chemical Physics|February 9, 2007
Recovering the Crooks equation for dynamical systems in the isothermal-isobaric ensemble: a strategy based on the equations of motionRiccardo Chelli, Simone Marsili, Alessandro Barducci, et al.
The Journal of Chemical Physics|July 28, 2007
Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulationsRiccardo Chelli, Simone Marsili, Alessandro Barducci, et al.
Journal of the American Chemical Society|November 7, 2009
Fragment 101-108 of myelin oligodendrocyte glycoprotein: a possible lead compound for multiple sclerosisCarlo Guardiani, Simone Marsili, Piero Procacci, et al.
The Journal of Physical Chemistry Letters|October 5, 2019
Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics StudyMarco Pagliai, Marina Macchiagodena, Piero Procacci, et al.
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