Figure 7.

The influence of dehydration on BM2 dynamics. Cα RMS fluctuations are shown at various stages of dehydration. For each PDC, Cα RMS fluctuations in the solution phase are shown in black, those for the first 50 ns in vacuo are in red, and those for 50–100 ns are blue. The loss of water correlates with a decrease in protein dynamics, with some decrease in the first 50 ns, and the dampening effect most pronounced for the 50–100 ns period, during which approximately half of the water molecules in the sparingly solvated complex have evaporated. The dynamics of the protein in DDM vary the least, with minimal difference between the solution phase and the beginning of the simulation under vacuum. The solution-phase protein dynamics are greater in the simulations with DHPC and DPC detergents than in those with DDM.