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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.

C. Roux, N. Gresh, L. Perera, J. Piquemal, and L. Salmon. J. Comput. Chem., 28 (5): 938-957 (2007)

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Jean-Yves Piquemal

Nicolas Jeanvoine

Plasma-material interaction and electrode degradation in high voltage ignition dischargesN. Jeanvoine. Uni Saarbrücken, (2009)

Johann Jeanson

Helga Jeanblanc

Marc Jean-Richard-dit-Bressel

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Raising the Performance of the Tinker-HP Molecular Modeling Package on Intel's HPC Architectures: a Living Review Article v1.0.L. Jolly, A. Duran, L. Lagardère, J. Ponder, P. Ren, and J. Piquemal. CoRR, (2019)NCIPLOT: A Program for Plotting Noncovalent Interaction RegionsJ. Contreras-GarciÌa, E. Johnson, S. Keinan, R. Chaudret, J. Piquemal, D. Beratan, and W. Yang. Journal of Chemical Theory and Computation, (0)Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.M. Harger, D. Li, Z. Wang, K. Dalby, L. Lagardère, J. Piquemal, J. Ponder, and P. Ren. J. Comput. Chem., 38 (23): 2047-2055 (2017)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.C. Roux, N. Gresh, L. Perera, J. Piquemal, and L. Salmon. J. Comput. Chem., 28 (5): 938-957 (2007)Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short-range contributions. Comparisons with parallel ab initio computations.N. Gresh, J. Piquemal, and M. Krauss. J. Comput. Chem., 26 (11): 1113-1130 (2005)Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry.J. Antony, J. Piquemal, and N. Gresh. J. Comput. Chem., 26 (11): 1131-1147 (2005)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.N. Gresh, D. Perahia, B. de Courcy, J. Foret, C. Roux, L. El-Khoury, J. Piquemal, and L. Salmon. J. Comput. Chem., 37 (32): 2770-2782 (2016)Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments.J. Pilmé, and J. Piquemal. J. Comput. Chem., 29 (9): 1440-1449 (2008)Quantum-chemistry based calibration of the alkali metal cation series (Li+-Cs+) for large-scale polarizable molecular mechanics/dynamics simulations.T. Dudev, M. Devereux, M. Meuwly, C. Lim, J. Piquemal, and N. Gresh. J. Comput. Chem., 36 (5): 285-302 (2015)A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution.J. Piquemal, A. Marquez, O. Parisel, and C. Giessner-Prettre. J. Comput. Chem., 26 (10): 1052-1062 (2005)