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; Nohad Gresh

doi:10.1002/jcc.20245

Journal articles

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

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

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https://hal.archives-ouvertes.fr/hal-02127145
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Monday, May 13, 2019 - 11:30:48 AM
Last modification on : Thursday, March 31, 2022 - 8:20:03 AM

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

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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

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