Figure 2.

The average inter-domain angles (a: as defined by Davies et al.²⁸) and the average angle of rotation of the D2 α/β subdomains relative to the Nb and D1 domains (b). The molecular conformations of the ATP and ADP states initially undergo large scale rearrangement in the MDFF phase, which are stable in the MD phase. The transition state maintains an interdomain angle similar to that of the crystal structure throughout simulations. [Color figure can be viewed in the online issue, which is available at wileyonlinelibrary.com.]