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Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry

Jens Antony Jean-Philip Piquemal 1 Nohad Gresh 2
1 LCT - Laboratoire de chimie théorique
2 PMC - UMR_S 648 - Pharmacochimie Moléculaire et Cellulaire
Keywords : Force fields Quantum chemistry Betalactamase
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https://hal.archives-ouvertes.fr/hal-02127145
Contributor : Jean-Philip Piquemal <>
Submitted on : Monday, May 13, 2019 - 11:30:48 AM
Last modification on : Friday, May 7, 2021 - 7:44:04 PM

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Jens Antony, Jean-Philip Piquemal, Nohad Gresh. Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry. Journal of Computational Chemistry, Wiley, 2005, 26 (11), pp.1131-1147. ⟨10.1002/jcc.20245⟩. ⟨hal-02127145⟩

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