Figure 1.

Multiscale Simulations of Aqp0

(A) The Aqp0 protein tetramer, as a coarse-grained (CG) model, is positioned within a simulation box of randomly placed lipids (head groups shown as orange and blue spheres for phosphate and choline groups, respectively).

(B) After a 1 μs CG-MD simulation, the bilayer has formed around the protein (CGSA), and the protein/lipid interactions have reached equilibrium.

(C) The CG system is converted to atomistic (AT) representation (CG2AT), and a subsequent 0.1 μs MD simulation is performed.

See also Movie S1.