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

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Submitted on : Monday, May 13, 2019 - 6:43:34 AM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

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Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Céline Roux, et al.. 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. Journal of Computational Chemistry, Wiley, 2016, 37 (32), pp.2770-2782. ⟨10.1002/jcc.24503⟩. ⟨hal-02126855⟩

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