The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase
Author:
Affiliation:
1. A.N. Bach Institute of Biochemistry
2. Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences
3. Moscow
4. Russia
5. Department of Chemistry
6. Mendeleev University of Chemical Technology
Abstract
We combine the QM/MM and the QTAIM approaches to predict the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase.
Funder
Russian Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry,Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2019/NJ/C9NJ00254E
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