The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

Khrenova M.G., Krivitskaya A.V., Tsirelson V.G.
Тип документаJournal Article
Дата публикации2019-01-01
Название журналаNew Journal of Chemistry
Издатель
  • Materials Chemistry
  • General Chemistry
  • Catalysis
Краткое описание

We combine the QM/MM and the QTAIM approaches to predict the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase.

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1. Khrenova M.G., Krivitskaya A.V., Tsirelson V.G. The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase // New Journal of Chemistry. 2019. Т. 43. № 19. С. 7329–7338.
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TY - JOUR

DO - 10.1039/c9nj00254e

UR - http://dx.doi.org/10.1039/c9nj00254e

TI - The QM/MM-QTAIM approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

T2 - New Journal of Chemistry

AU - Khrenova, Maria G.

AU - Krivitskaya, Alexandra V.

AU - Tsirelson, Vladimir G.

PY - 2019

PB - Royal Society of Chemistry (RSC)

SP - 7329-7338

IS - 19

VL - 43

SN - 1144-0546

SN - 1369-9261

ER -

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@article{2019,

doi = {10.1039/c9nj00254e},

url = {https://doi.org/10.1039%2Fc9nj00254e},

year = 2019,

publisher = {Royal Society of Chemistry ({RSC})},

volume = {43},

number = {19},

pages = {7329--7338},

author = {Maria G. Khrenova and Alexandra V. Krivitskaya and Vladimir G. Tsirelson},

title = {The {QM}/{MM}-{QTAIM} approach reveals the nature of the different reactivity of cephalosporins in the active site of L1 metallo-$\upbeta$-lactamase}

}

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Khrenova, Maria G., Alexandra V. Krivitskaya, and Vladimir G. Tsirelson. “The QM/MM-QTAIM Approach Reveals the Nature of the Different Reactivity of Cephalosporins in the Active Site of L1 Metallo-β-Lactamase.” New Journal of Chemistry 43.19 (2019): 7329–7338. Crossref. Web.