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Unraveling the binding mechanism of the active form of Remdesivir to RdRp of SARS-CoV-2 and designing new potential analogues: Insights from molecular dynamics simulations.
Chem Phys Lett. 2022 Jul 16;799:139638. doi: 10.1016/j.cplett.2022.139638. Epub 2022 Apr 20.
Chem Phys Lett. 2022.
PMID: 35475235
Free PMC article.
Discovery of novel inhibitors of histone deacetylase 6: Structure-based virtual screening, molecular dynamics simulation, enzyme inhibition and cell viability assays.
Uba AI, Hryb M, Singh M, Bui-Linh C, Tran A, Atienza J, Misbah S, Mou X, Wu C.
Uba AI, et al. Among authors: singh m.
Life Sci. 2024 Feb 1;338:122395. doi: 10.1016/j.lfs.2023.122395. Epub 2024 Jan 3.
Life Sci. 2024.
PMID: 38181853
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