Physical Chemistry Chemical Physics, volume 22, issue 34, pages 19069-19079

Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

Khrenova Maria G. ^{1, 2}

Tsirel’son V. S. ³

Nemukhin Alexander ^{2, 4}

Hide authors affiliations Show authors affiliations: 4 affiliations

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, Moscow, Russia |

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

⁴

Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, Russia |

Publication type: Journal Article

Publication date: 2020-08-13

Royal Society of Chemistry (RSC)

Journal: Physical Chemistry Chemical Physics

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Impact factor: 3.3

ISSN: 14639076, 14639084

DOI: 10.1039/D0CP03560B

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Physical and Theoretical Chemistry

General Physics and Astronomy

Abstract

Mapping the Laplacian of the electron density provides easily visible images of the substrate activation to distinguish reactive and nonreactive complexes of SARS-CoV-2 main protease with oligopeptides.

By date By citations

Citations by journals

	1 2 3 4
Molecules	Molecules, 4, 14.29% Molecules 4 publications, 14.29%
Journal of Chemical Information and Modeling	Journal of Chemical Information and Modeling, 3, 10.71% Journal of Chemical Information and Modeling 3 publications, 10.71%
Mendeleev Communications	Mendeleev Communications, 3, 10.71% Mendeleev Communications 3 publications, 10.71%
ACS Catalysis	ACS Catalysis, 2, 7.14% ACS Catalysis 2 publications, 7.14%
Russian Journal of Physical Chemistry B	Russian Journal of Physical Chemistry B, 2, 7.14% Russian Journal of Physical Chemistry B 2 publications, 7.14%
Biomeditsinskaya Khimiya	Biomeditsinskaya Khimiya, 1, 3.57% Biomeditsinskaya Khimiya 1 publication, 3.57%
Russian Chemical Bulletin	Russian Chemical Bulletin, 1, 3.57% Russian Chemical Bulletin 1 publication, 3.57%
International Journal of Molecular Sciences	International Journal of Molecular Sciences, 1, 3.57% International Journal of Molecular Sciences 1 publication, 3.57%
Drug Discovery Today	Drug Discovery Today, 1, 3.57% Drug Discovery Today 1 publication, 3.57%
Journal of Proteome Research	Journal of Proteome Research, 1, 3.57% Journal of Proteome Research 1 publication, 3.57%
Chemical Reviews	Chemical Reviews, 1, 3.57% Chemical Reviews 1 publication, 3.57%
JETP Letters	JETP Letters, 1, 3.57% JETP Letters 1 publication, 3.57%
Chemical Society Reviews	Chemical Society Reviews, 1, 3.57% Chemical Society Reviews 1 publication, 3.57%
JACS Au	JACS Au, 1, 3.57% JACS Au 1 publication, 3.57%
Journal of the American Chemical Society	Journal of the American Chemical Society, 1, 3.57% Journal of the American Chemical Society 1 publication, 3.57%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 1, 3.57% Physical Chemistry Chemical Physics 1 publication, 3.57%
Lomonosov chemistry journal	Lomonosov chemistry journal, 1, 3.57% Lomonosov chemistry journal 1 publication, 3.57%
	1 2 3 4

Citations by publishers

	1 2 3 4 5 6 7 8 9
American Chemical Society (ACS)	American Chemical Society (ACS), 9, 32.14% American Chemical Society (ACS) 9 publications, 32.14%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 5, 17.86% Multidisciplinary Digital Publishing Institute (MDPI) 5 publications, 17.86%
Elsevier	Elsevier, 4, 14.29% Elsevier 4 publications, 14.29%
Pleiades Publishing	Pleiades Publishing, 3, 10.71% Pleiades Publishing 3 publications, 10.71%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 2, 7.14% Royal Society of Chemistry (RSC) 2 publications, 7.14%
V. N. Orekhovich Research Institute of Biomedical Chemistry	V. N. Orekhovich Research Institute of Biomedical Chemistry, 1, 3.57% V. N. Orekhovich Research Institute of Biomedical Chemistry 1 publication, 3.57%
Springer Nature	Springer Nature, 1, 3.57% Springer Nature 1 publication, 3.57%
Moscow University Press	Moscow University Press, 1, 3.57% Moscow University Press 1 publication, 3.57%
	1 2 3 4 5 6 7 8 9

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Khrenova M. G. et al. Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 34. pp. 19069-19079.

GOST all authors (up to 50) Copy

Khrenova M. G., Tsirel’son V. S., Nemukhin A. Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors // Physical Chemistry Chemical Physics. 2020. Vol. 22. No. 34. pp. 19069-19079.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1039/D0CP03560B

UR - https://doi.org/10.1039%2FD0CP03560B

TI - Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

T2 - Physical Chemistry Chemical Physics

AU - Khrenova, Maria G.

AU - Tsirel’son, V. S.

AU - Nemukhin, Alexander

PY - 2020

DA - 2020/08/13 00:00:00

PB - Royal Society of Chemistry (RSC)

SP - 19069-19079

IS - 34

VL - 22

SN - 1463-9076

SN - 1463-9084

ER -

BibTex |

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BibTex Copy

@article{2020_Khrenova,

author = {Maria G. Khrenova and V. S. Tsirel’son and Alexander Nemukhin},

title = {Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors},

journal = {Physical Chemistry Chemical Physics},

year = {2020},

volume = {22},

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

month = {aug},

url = {https://doi.org/10.1039%2FD0CP03560B},

number = {34},

pages = {19069--19079},

doi = {10.1039/D0CP03560B}

}

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Khrenova, Maria G., et al. “Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors.” Physical Chemistry Chemical Physics, vol. 22, no. 34, Aug. 2020, pp. 19069-19079. https://doi.org/10.1039%2FD0CP03560B.

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Publisher

Royal Society of Chemistry (RSC)

Journal

Physical Chemistry Chemical Physics

Quartile SCImago

Quartile WOS

Impact factor

3.3

ISSN

14639076 (Print)
14639084 (Electronic)

Labs

Laboratory of Quantum Chemistry and Molecular Modeling

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