Supercomputer simulation of the covalent inhibition of the main protease of SARS-CoV-2.

Nemukhin, A V; Grigorenko, B L; Lushchekina, S V; Varfolomeev, S D

Nemukhin, A V; Grigorenko, B L; Lushchekina, S V; Varfolomeev, S D.

Afiliación

Nemukhin AV; Department of Chemistry, Lomonosov Moscow State University, Build. 3, 1 Leninskie Gory, 119991 Moscow, Russian Federation.
Grigorenko BL; N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 ul. Kosygina, 119334 Moscow, Russian Federation.
Lushchekina SV; Department of Chemistry, Lomonosov Moscow State University, Build. 3, 1 Leninskie Gory, 119991 Moscow, Russian Federation.
Varfolomeev SD; N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 ul. Kosygina, 119334 Moscow, Russian Federation.

Russ Chem Bull ; 70(11): 2084-2089, 2021.

Article en En | MEDLINE | ID: mdl-35068913

Palabras clave

SNAr reaction; covalent inhibition; cysteine proteases; main protease of SARS-CoV-2; molecular modeling; quantum mechanics/molecular mechanics method

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Russ Chem Bull Año: 2021 Tipo del documento: Article Pais de publicación: Estados Unidos

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