The following publications are possibly variants of this publication:
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- Intermolecular interactions of the extended recognition site of VIM-2 metallo-β-lactamase with 1, 2, 4-triazole-3-thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QCKarolina Kwapien, Laurent Gavara, Jean-Denis Docquier, Dorothée Berthomieu, Jean-François Hernandez, Nohad Gresh. jcc, 42(2):86-106, 2021. [doi]
- 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 mechanicsCeline Roux, Nohad Gresh, Lalith E. Perera, Jean-Philip Piquemal, Laurent Salmon. jcc, 28(5):938-957, 2007. [doi]
- Joint quantum chemical and polarizable molecular mechanics investigation of formate complexes with penta- and hexahydrated Zn2+: Comparison between energetics of model bidentate, monodentate, and through-water Zn2+ binding modes and evaluation of nonadditGilles Tiraboschi, Bernard-Pierre Roques, Nohad Gresh. jcc, 20(13):1379-1390, 1999. [doi]
- 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 unknownNohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon. jcc, 37(32):2770-2782, 2016. [doi]
- Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigNohad Gresh, Gen-Bin Shi. jcc, 25(2):160-168, 2004. [doi]
- Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured watersNohad Gresh, Krystel El Hage, David Perahia, Jean-Philip Piquemal, Catherine Berthomieu, Dorothée Berthomieu. jcc, 35(29):2096-2106, 2014. [doi]