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Computationally driven discovery of SARS-CoV-2 Mpro inhibitors: from design to experimental validation.
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.
High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling.
Jaffrelot Inizan T, Célerse F, Adjoua O, El Ahdab D, Jolly LH, Liu C, Ren P, Montes M, Lagarde N, Lagardère L, Monmarché P, Piquemal JP.
Jaffrelot Inizan T, et al.
Chem Sci. 2021 Feb 2;12(13):4889-4907. doi: 10.1039/d1sc00145k.
Chem Sci. 2021.
PMID: 34168762
Free PMC article.
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Accurate Deep Learning-Aided Density-Free Strategy for Many-Body Dispersion-Corrected Density Functional Theory.
Poier PP, Jaffrelot Inizan T, Adjoua O, Lagardère L, Piquemal JP.
Poier PP, et al. Among authors: jaffrelot inizan t.
J Phys Chem Lett. 2022 May 19;13(19):4381-4388. doi: 10.1021/acs.jpclett.2c00936. Epub 2022 May 11.
J Phys Chem Lett. 2022.
PMID: 35544748
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Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects.
Jaffrelot Inizan T, Plé T, Adjoua O, Ren P, Gökcan H, Isayev O, Lagardère L, Piquemal JP.
Jaffrelot Inizan T, et al.
Chem Sci. 2023 Apr 4;14(20):5438-5452. doi: 10.1039/d2sc04815a. eCollection 2023 May 24.
Chem Sci. 2023.
PMID: 37234902
Free PMC article.
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