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

Khrenova M.G., Tsirelson V.G., Nemukhin A.V.
Тип документаJournal Article
Дата публикации2020-09-14
Название журналаPhysical Chemistry Chemical Physics
ИздательThe Royal Society of Chemistry
КвартильQ1
ISSN14639076, 14639084
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy
Краткое описание

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.

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1. Khrenova M.G., Tsirelson V.G., Nemukhin A.V. 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. Т. 22. № 34. С. 19069–19079.
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TY - JOUR

DO - 10.1039/d0cp03560b

UR - http://dx.doi.org/10.1039/D0CP03560B

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 - Tsirelson, Vladimir G.

AU - Nemukhin, Alexander V.

PY - 2020

PB - Royal Society of Chemistry (RSC)

SP - 19069-19079

IS - 34

VL - 22

SN - 1463-9076

SN - 1463-9084

ER -

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@article{2020,

doi = {10.1039/d0cp03560b},

url = {https://doi.org/10.1039%2Fd0cp03560b},

year = 2020,

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

volume = {22},

number = {34},

pages = {19069--19079},

author = {Maria G. Khrenova and Vladimir G. Tsirelson and Alexander V. Nemukhin},

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

}

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Khrenova, Maria G., Vladimir G. Tsirelson, and Alexander V. Nemukhin. “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 22.34 (2020): 19069–19079. Crossref. Web.