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The radius of gyration (Rg) of Cα atoms in the ligand–5DPF complexes during 50 ns of molecular dynamics simulation. (A) is the comparison between Lig783, Lig1392 and Lig3444. (B) is the comparison between Lig5H9, our reference compound, Lig6199, Lig2177 and Lig1022.
