Skip to main content
. Author manuscript; available in PMC: 2010 Jun 15.
Published in final edited form as: Nano Lett. 2008 Oct 10;8(11):3916–3921. doi: 10.1021/nl802366k

Figure 1.

Figure 1

Mo132 type Keplerate capsule. a) All-atom structure of the capsule, oriented with a pore in the center. Three sulfate groups line each pore, forming a triangle with sides of 5.6 Å.17 Molybdenum atoms are shown in purple, oxygen in red and sulphur in yellow. b–c) All-atom (b) and CG (c) models of the porous nanocapsule. The capsule considered here is made of 12 repeats of a pentagonal unit. Thus, specifying the mapping of one all-atom pentagonal unit and its linker units to the CG representation is sufficient to describe the mapping of the entire capsule. The colors in the CG representation highlight the four different types of beads used to model the capsule. The detailed description of the CG model is provided in Supporting Information.