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Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation.
El Khoury L, Jing Z, Cuzzolin A, Deplano A, Loco D, Sattarov B, Hédin F, Wendeborn S, Ho C, El Ahdab D, Jaffrelot Inizan T, Sturlese M, Sosic A, Volpiana M, Lugato A, Barone M, Gatto B, Macchia ML, Bellanda M, Battistutta R, Salata C, Kondratov I, Iminov R, Khairulin A, Mykhalonok Y, Pochepko A, Chashka-Ratushnyi V, Kos I, Moro S, Montes M, Ren P, Ponder JW, Lagardère L, Piquemal JP, Sabbadin D. El Khoury L, et al. Among authors: loco d. Chem Sci. 2022 Feb 10;13(13):3674-3687. doi: 10.1039/d1sc05892d. eCollection 2022 Mar 30. Chem Sci. 2022. PMID: 35432906 Free PMC article.
Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding.
Loco D, Lagardère L, Caprasecca S, Lipparini F, Mennucci B, Piquemal JP. Loco D, et al. J Chem Theory Comput. 2017 Sep 12;13(9):4025-4033. doi: 10.1021/acs.jctc.7b00572. Epub 2017 Aug 14. J Chem Theory Comput. 2017. PMID: 28759205 Free article.
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