"It doesn't make sense, when the body is populated in such a fashion, to make final decisions on critical issues".
Furthermore, regarding allostery, the fully closed structure is populated in the apo simulation, but our contact results imply that ligand binding shifts the preferred O/C transition pathway, thus precluding a simple conformational selection mechanism.
Accordingly, an alternative, catalytically productive binding mode of FPP is populated in which the farnesyl chain curls into its typical U-shaped topology, but with the first two isoprenoid units inverted relative to the "transoid fold" configuration (5, panel b).
Thus native apoSOD12SH, which is populated in the cell during the SOD1 maturation pathway (Banci et al., 2012), already appears to be poised to form aberrant interactions without the need for barrier crossing to a more pathological conformational state.
Only one of the nine possible rotamers is populated in solution (the DFT-predicted relative energies of rotamers for 60-2-1- 60-2-1- 60-2-1-F···F, F···CF3, and CF3···CF3 contacts above the shared hexagon are 0, 22, and 46 kJ·mol−1, respectively).
If only the lower Kramers doublet of CoII (which has geff, x =4, geff, y =4, geff, z =2) is populated in this regime (DCo≫k T), then the theoretical maximum magnetization is 34 μB, in reasonable agreement with the experimental data, given the simplicity of the model.
