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Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein flexibility by using molecular dynamics and cross-docking.
Castillo-Campos L, Velázquez-Libera JL, Caballero J. Castillo-Campos L, et al. Among authors: velazquez libera jl. Front Mol Biosci. 2023 Jun 23;10:1215499. doi: 10.3389/fmolb.2023.1215499. eCollection 2023. Front Mol Biosci. 2023. PMID: 37426421 Free PMC article.