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(A) the 2D-structure labeled with atomic numbers; (B) the ligand RMSF value of JN-KI3; (C) the 3D-interaction diagrams between JN-KI3 and PI3Kγ before MD simulation (H-bond colored in green); (D) the 3D-interaction diagrams between JN-KI3 and PI3Kγ after MD simulation (H-bond colored in green).
