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; Céline Roux; Léa 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

Nohad Gresh ¹ David Perahia ² Benoit de Courcy ³ Johanna Foret ⁴ Céline Roux ⁵ Léa El-Khoury ³ Jean-Philip Piquemal ³ Laurent Salmon ⁴

1 PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire

2 IBCP - Institut de biologie et chimie des protéines [Lyon]

3 LCT - Laboratoire de chimie théorique

4 ICMO - ICMO

5 CEMEF - Centre de Mise en Forme des Matériaux

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02126855
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 6:43:34 AM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

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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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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