Skip to main content
. Author manuscript; available in PMC: 2012 Dec 7.
Published in final edited form as: Structure. 2011 Dec 7;19(12):1837–1845. doi: 10.1016/j.str.2011.09.014

Figure 4. MedusaDock-refined experimental and predicted conformations.

Figure 4

Using MedusaDock, we improve the prediction accuracy of (A) 1DDV, (B) 1PRM, (C) 1X2R, (D) 2FNX, (E) 2PQ2 complexes. The selected conformations from the simulations with flexible side-chain constraints in the presence of electrostatics are employed as initial conformations for docking optimization. Shown are the native binding pose (black) and the predicted binding pose before (magenta) and after (blue) docking refinement.