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Molecular dynamics trajectory analysis of the changes to protein root mean square deviation (RMSD) both in the holo and ATQ bound systems. (A) Protein RMSDs over the 350 ns simulation; (B) Protein RMSD violin plot showing conformational distribution and sampling; (C) Ligand (ATQ drug) RMSD over the 350ns simulation; (D) ATQ RMSD violin plot presenting conformational sampling and distribution.
