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 - Archive ouverte HAL Access content directly
Journal Articles Journal of Computational Chemistry Year : 2016

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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hal-02126855 , version 1 (13-05-2019)

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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, 2016, 37 (32), pp.2770-2782. ⟨10.1002/jcc.24503⟩. ⟨hal-02126855⟩
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