Fig. 5. Two dimensional free energy profiles of side chain dihedrals χ 1 and χ 2 in the Trp4006.48 toggle switch of the M2 receptor: the QNB-bound form of (A) 16.4 μs Anton simulation and (B) 200 ns aMD simulation, and (C) the apo form of a total length of 1200 ns aMD simulation. Calculated results using a bin size of 6 degrees are shown here. Representative conformations of the Trp4006.48 toggle switch sampled in aMD simulation: (D) inactive, (E) intermediate and (F) active.
