Figure 1.

Transfer of PDCs from water to vacuum using SMD simulations. (A) Three stages in the process are shown: 1), a PDC in water, with a water/vacuum interface; 2), application of an external force (red arrow with spring) to the center of mass of the PDC to pull it through the water/vacuum interface; leading to 3), the PDC in the vacuum phase with some water (cyan) remaining bound to the complex and the occasional water molecule (two small cyan spheres) escaping into the vacuum phase. (B) The arrangement of detergent molecules around BM2 in solution and after transfer to vacuum. The detergent tails are shown as a gray surface, the detergent headgroups are red, and the protein is yellow. Water is omitted for clarity.