Figure 3.

Rearrangement of detergent molecules during simulation under dehydrating conditions. Radii of gyration for detergent headgroups (black trace) and tails (red trace) are shown, highlighting the micelle inversion of DHPC (A) and DPC (B), but not DDM (C). For BM2-DDM, radii are shown for the first (black trace) and second (blue trace) sugar ring of the DDM molecules. Isosurfaces correspond to the mean distribution (over the length of the simulation) of detergent headgroup (red) and tail (gray) atoms within 4 Å of the protein surface for each of the PDCs. In DHPC and DPC, there is partial exposure of the protein to vacuum, whereas in DDM the normal solution packing, in which the hydrophobic portion of the protein is covered by detergent tails, is maintained. The isosurfaces were generated using the VolMap plugin within VMD (51).