Inhibitors Targeting SARS-CoV-2 Papain-Like Protease: Screening, Design, Synthesis, and Biological Evaluation
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MD simulation trajectories in DTC format and relevant structures on CMS and PDB formats MD simulations were ran with Desmond with details in the respective publication. 1584- PLpro 7JIR (S111C mutated back), OPLS4 10x3 with GRL ligand1585- PLpro 7JIR (S111C mutated back), OPLS4 10x3 with EO061 ligand1586- PLpro 7JIR (S111C mutated back), OPLS4 10x3 with EO016 ligand
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2026-04-19
