Probe binding results from conventional molecular dynamics simulations.

The probe occupancy for the ensemble of crystal structures (gray) and the A combined conventional molecular dynamics (cMD) conformers (orange), and B an individual cMD GTP trajectory (red). Blue and green squares at the bottom of each plot highlight those residues that are involved in a binding pocket only in the crystal structure data set (blue) or the trajectory dataset (green). C Binding site positions found in cMD that are not observed in any crystallographic structure, see text for details.