Intermolecular interactions of the extended recognition site of VIM ‐2 metallo‐β‐lactamase with 1,2,4‐triazole‐3‐thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC-Reference-Cited by-同舟云学术

Intermolecular interactions of the extended recognition site of VIM ‐2 metallo‐β‐lactamase with 1,2,4‐triazole‐3‐thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC

Published:2020-11-10 Issue:2 Volume:42 Page:86-106
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Kwapien Karolina¹²³,Gavara Laurent⁴,Docquier Jean‐Denis⁵^ORCID,Berthomieu Dorothée³,Hernandez Jean‐François⁴,Gresh Nohad²^ORCID

Affiliation:

1. Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques Université de Paris UMR 8601 Paris France

2. Laboratoire de Chimie Théorique Paris France

3. Institut Charles Gerhardt, UMR 5253, CNRS, Université de Montpellier, ENSCM Montpellier France

4. Institut des Biomolécules Max Mousseron, UMR 5247 CNRS, Université de Montpellier, ENSCM, Faculté de Pharmacie Montpellier France

5. Dipartimento di Biotecnologie Mediche Università di Siena Siena Italy

Funder

Agence Nationale de la Recherche

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26437

Reference72 articles.

1. Metal–ligand interactions in drug design

2. Targeting Metalloenzymes for Therapeutic Intervention

3. A close look onto structural models and primary ligands of metallo-β-lactamases

4. Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy

5. Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

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