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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)

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Other publications of authors with the same name

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)A DFT study on the relative affinity for oxygen of the and subunits of hemoglobin.J. Maréchal, F. Maseras, A. Lledós, L. Mouawad, and D. Pérahia. J. Comput. Chem., 27 (12): 1446-1453 (2006)Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: Bimetallic binding site and structured waters.N. Gresh, K. Hage, D. Perahia, J. Piquemal, C. Berthomieu, and D. Berthomieu. J. Comput. Chem., 35 (29): 2096-2106 (2014)Theoretical modeling of the heme group with a hybrid QM/MM method.J. Maréchal, G. Barea, F. Maseras, A. Lledós, L. Mouawad, and D. Pérahia. J. Comput. Chem., 21 (4): 282-294 (2000)Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules - Preliminary validations of a polarizable potential by ab initio quantum chemistry.N. Gresh, and D. Perahia. J. Comput. Chem., 42 (20): 1430-1446 (2021)Mutation D816V Alters the Internal Structure and Dynamics of c-KIT Receptor Cytoplasmic Region: Implications for Dimerization and Activation Mechanisms.E. Laine, I. de Beauchêne, D. Perahia, C. Auclair, and L. Tchertanov. PLoS Comput. Biol., (2011)GANM: A protein-ligand docking approach based on genetic algorithm and normal modes.A. Lima, E. Philot, D. Perahia, A. Braz, and L. Scott. Appl. Math. Comput., 219 (2): 511-520 (2012)Computation of Low-frequency Normal Modes in Macromolecules: Improvements to the Method of Diagonalization in a Mixed Basis and Application to Hemoglobin.D. Pérahia, and L. Mouawad. Comput. Chem., 19 (3): 241-245 (1995)A New Strategy for Atomic Flexible Fitting in Cryo-EM Maps by Molecular Dynamics with Excited Normal Modes (MDeNM-EMfit).M. Costa, C. Fagnen, C. Vénien-Bryan, and D. Perahia. J. Chem. Inf. Model., 60 (5): 2419-2423 (2020)

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Disambiguation of "Perahia, David"