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. 2012 May 31;26(7):1078–1090. doi: 10.1210/me.2011-1281

Fig. 5.

Fig. 5.

Conformational changes in WT AR and mutants during MD simulation. A, Detail of the H3–H4/5 loop in WT AR during MD simulation (in gray, snapshot taken at 10.4 nsec, representative of the first third of the trajectory) with respect to the x-ray structure in yellow. B, I672R mutant after MD simulation (in gray, snapshot taken at 29.6 nsec, representative of the last half of the trajectory) compared with WT AR x-ray structure (in yellow). C, Same loop detail in R840E mutant after MD simulation (in gray, snapshot taken at 4 nsec, representative of the first half of the trajectory) compared with WT AR x-ray structure (in yellow). D, Residue pairs in which contact frequency during MD simulation in I672R mutant significantly change with respect to the AR WT simulation; residues are represented as spheres, and the link is colored in red or green depending whether the contact frequency in the corresponding AR mutant MD simulation is significantly smaller or larger, respectively, than in WT AR MD simulation. E and F, Similar analysis for F826L mutant (E), and for R840E mutant (F).