New Journal of Chemistry, volume 43, issue 19, pages 7329-7338

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

Khrenova Maria G. ^{1, 2}

Krivitskaya Alexandra V ^{1, 3}

Tsirel’son V. S. ^{1, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

A.N. Bach Institute of Biochemistry, Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences, Leninsky prospect, 33, bld. 2, Moscow, Russia

Bach Institute of Biochemistry of the Russian Academy of Sciences

Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences

Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory, 1/3, Moscow, Russia |

Mendeleev University of Chemical Technology, Miusskaya Square, 9, Moscow, Russia |

Publication type: Journal Article

Publication date: 2019-04-16

Royal Society of Chemistry (RSC)

Journal: New Journal of Chemistry

Quartile SCImago

Quartile WOS

Impact factor: 3.3

ISSN: 11440546, 13699261

DOI: 10.1039/c9nj00254e

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Materials Chemistry

General Chemistry

Catalysis

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.

By date By citations

Citations by journals

	1 2 3
Mendeleev Communications	Mendeleev Communications, 3, 12.5% Mendeleev Communications 3 publications, 12.5%
Molecules	Molecules, 3, 12.5% Molecules 3 publications, 12.5%
Journal of Chemical Information and Modeling	Journal of Chemical Information and Modeling, 2, 8.33% Journal of Chemical Information and Modeling 2 publications, 8.33%
Organic and Biomolecular Chemistry	Organic and Biomolecular Chemistry, 1, 4.17% Organic and Biomolecular Chemistry 1 publication, 4.17%
Journal of Computational Chemistry	Journal of Computational Chemistry, 1, 4.17% Journal of Computational Chemistry 1 publication, 4.17%
International Journal of Quantum Chemistry	International Journal of Quantum Chemistry, 1, 4.17% International Journal of Quantum Chemistry 1 publication, 4.17%
Biochemistry (Moscow)	Biochemistry (Moscow), 1, 4.17% Biochemistry (Moscow) 1 publication, 4.17%
Russian Journal of Physical Chemistry A	Russian Journal of Physical Chemistry A, 1, 4.17% Russian Journal of Physical Chemistry A 1 publication, 4.17%
RSC Advances	RSC Advances, 1, 4.17% RSC Advances 1 publication, 4.17%
Russian Journal of Physical Chemistry B	Russian Journal of Physical Chemistry B, 1, 4.17% Russian Journal of Physical Chemistry B 1 publication, 4.17%
Chemical Physics	Chemical Physics, 1, 4.17% Chemical Physics 1 publication, 4.17%
Journal of Molecular Graphics and Modelling	Journal of Molecular Graphics and Modelling, 1, 4.17% Journal of Molecular Graphics and Modelling 1 publication, 4.17%
Chemical Engineering Science	Chemical Engineering Science, 1, 4.17% Chemical Engineering Science 1 publication, 4.17%
ACS Omega	ACS Omega, 1, 4.17% ACS Omega 1 publication, 4.17%
New Journal of Chemistry	New Journal of Chemistry, 1, 4.17% New Journal of Chemistry 1 publication, 4.17%
Drug Research	Drug Research, 1, 4.17% Drug Research 1 publication, 4.17%
Minerals, Metals and Materials Series	Minerals, Metals and Materials Series, 1, 4.17% Minerals, Metals and Materials Series 1 publication, 4.17%
	1 2 3

Citations by publishers

	1 2 3 4 5 6
Elsevier	Elsevier, 6, 25% Elsevier 6 publications, 25%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 3, 12.5% Royal Society of Chemistry (RSC) 3 publications, 12.5%
American Chemical Society (ACS)	American Chemical Society (ACS), 3, 12.5% American Chemical Society (ACS) 3 publications, 12.5%
Pleiades Publishing	Pleiades Publishing, 3, 12.5% Pleiades Publishing 3 publications, 12.5%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 3, 12.5% Multidisciplinary Digital Publishing Institute (MDPI) 3 publications, 12.5%
Wiley	Wiley, 2, 8.33% Wiley 2 publications, 8.33%
Thieme	Thieme, 1, 4.17% Thieme 1 publication, 4.17%
Springer Nature	Springer Nature, 1, 4.17% Springer Nature 1 publication, 4.17%
	1 2 3 4 5 6

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Khrenova M. G. et al. 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. Vol. 43. No. 19. pp. 7329-7338.

GOST all authors (up to 50) Copy

Khrenova M. G., Krivitskaya A. V., Tsirel’son V. S. 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. Vol. 43. No. 19. pp. 7329-7338.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1039/c9nj00254e

UR - https://doi.org/10.1039%2Fc9nj00254e

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 - Tsirel’son, V. S.

PY - 2019

DA - 2019/04/16 00:00:00

PB - Royal Society of Chemistry (RSC)

SP - 7329-7338

IS - 19

VL - 43

SN - 1144-0546

SN - 1369-9261

ER -

BibTex |

Cite this

BibTex Copy

@article{2019_Khrenova,

author = {Maria G. Khrenova and Alexandra V Krivitskaya and V. S. Tsirel’son},

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

journal = {New Journal of Chemistry},

year = {2019},

volume = {43},

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

month = {apr},

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

number = {19},

pages = {7329--7338},

doi = {10.1039/c9nj00254e}

}

MLA

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MLA Copy

Khrenova, Maria G., et al. “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, vol. 43, no. 19, Apr. 2019, pp. 7329-7338. https://doi.org/10.1039%2Fc9nj00254e.

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Publisher

Royal Society of Chemistry (RSC)

Journal

New Journal of Chemistry

Quartile SCImago

Quartile WOS

Impact factor

3.3

ISSN

11440546 (Print)
13699261 (Electronic)

Labs

Laboratory of Quantum Chemistry and Molecular Modeling

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