Figure 7.
Mobility and anisotropy decays in 500 ns-long simulations. (A) RMSD of the CysFluor probe in ligand-bound (holo) PPARγ. (B) RMSD of the CysFluor probe in ligand-free PPARγ. Time-resolved anisotropy decays computed from the 500 ns simulations for (C) holo-PPARγ and (D) ligand-free PPARγ. Solid lines represent the decays computed from the computational models and dashed lines the experimental observation (21). Molecular representation of the movements experienced by the CysFluor probe and the H12 in the last 300 ns of these simulations for (E) ligand free PPARγ and (F) holo-PPARγ.