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

Junichi Ono1,2, Uika Koshimizu3, Yoshifumi Fukunishi4

  • 1Elements Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan.

Chemical Physics Letters
|February 28, 2022
PubMed

Keywords:
Main proteaseProton transferQuantum molecular dynamicsSARS-CoV-2

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