Binding of 5-phospho-D-arabinonohydroxamate and 5-phospho-D-arabinonate inhibitors to zinc phosphomannose isomerase from Candida albicans studied by polarizable molecular mechanics and quantum mechanics. - Celine Roux; Nohad Gresh; Lalith E. Perera; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2007)

Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown. - Nohad Gresh; David Perahia; Benoit de Courcy; Johanna Foret; Celine Roux; Lea El-Khoury; Jean-Philip Piquemal; Laurent Salmon (J. Comput. Chem., 2016)

Calibration of the dianionic phosphate group: Validation on the recognition site of the homodimeric enzyme phosphoglucose isomerase. - Marion Devillers; Jean-Philip Piquemal; Laurent Salmon; Nohad Gresh (J. Comput. Chem., 2020)