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Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?

Benoit de Courcy 1 Jean-Philip Piquemal 1 Nohad Gresh 2
1 LCT - Laboratoire de chimie théorique
2 PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire
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https://hal.archives-ouvertes.fr/hal-02126819
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:50:02 PM
Last modification on : Friday, March 27, 2020 - 2:45:35 AM

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Benoit de Courcy, Jean-Philip Piquemal, Nohad Gresh. Energy Analysis of Zn Polycoordination in a Metalloprotein Environment and of the Role of a Neighboring Aromatic Residue. What Is the Impact of Polarization?. Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4 (10), pp.1659-1668. ⟨10.1021/ct800200j⟩. ⟨hal-02126819⟩

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