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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: jing z. 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.
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids.
Zhang C, Lu C, Jing Z, Wu C, Piquemal JP, Ponder JW, Ren P. Zhang C, et al. Among authors: jing z. J Chem Theory Comput. 2018 Apr 10;14(4):2084-2108. doi: 10.1021/acs.jctc.7b01169. Epub 2018 Mar 6. J Chem Theory Comput. 2018. PMID: 29438622 Free PMC article.
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.
Lagardère L, Jolly LH, Lipparini F, Aviat F, Stamm B, Jing ZF, Harger M, Torabifard H, Cisneros GA, Schnieders MJ, Gresh N, Maday Y, Ren PY, Ponder JW, Piquemal JP. Lagardère L, et al. Chem Sci. 2017 Nov 27;9(4):956-972. doi: 10.1039/c7sc04531j. eCollection 2018 Jan 28. Chem Sci. 2017. PMID: 29732110 Free PMC article.
1,834 results