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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

Nohad Gresh, David Perahia, Benoit de Courcy, Johanna Foret, Celine Roux, Lea El-Khoury, Jean-Philip Piquemal, Laurent Salmon. 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, 37(32):2770-2782, 2016. [doi]

Authors

Nohad Gresh

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David Perahia

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Benoit de Courcy

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Johanna Foret

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Celine Roux

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Lea El-Khoury

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Jean-Philip Piquemal

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Laurent Salmon

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