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Hybrid QM/MM and DFT Investigations of the Catalytic Mechanism and Inhibition of the Dinuclear Zinc Metallo-β-Lactamase CcrA from Bacteroides fragilis

✍ Scribed by Park, Hwangseo; Brothers, Edward N.; Merz, Kenneth M.

Book ID
127166725
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
480 KB
Volume
127
Category
Article
ISSN
0002-7863

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Molecular dynamics simulations of the di
Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem
✍ Dimas Suárez; Natalia Díaz; Kenneth M. Merz Jr. 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 440 KB

## Abstract Herein, we present results from MD simulations of the Michaelis complex formed between the dizinc β‐lactamase from __B. fragilis__ and imipenem. We considered two catalytically important configurations, which differ in the presence or absence of a hydroxide bridge connecting the two zin