Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations.

Ono, Junichi; Koshimizu, Uika; Fukunishi, Yoshifumi; Nakai, Hiromi

Ono, Junichi; Koshimizu, Uika; Fukunishi, Yoshifumi; Nakai, Hiromi.

Afiliación

Ono J; Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan.
Koshimizu U; Waseda Research Institute for Science and Engineering (WISE), Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan.
Fukunishi Y; Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan.
Nakai H; Cellular and Molecular Biotechnology Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 2-4-7 Aomi, Koto-ku, Tokyo 135-0064, Japan.

Chem Phys Lett ; 794: 139489, 2022 May.

Article en En | MEDLINE | ID: mdl-35221345

Palabras clave

Main protease; Proton transfer; Quantum molecular dynamics; SARS-CoV-2

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Phys Lett Año: 2022 Tipo del documento: Article País de afiliación: Japón

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