TABLE 1.

Summary of simulations

Simulation	System	No. of atoms	Final Cα RMSD (Å)*
MD1	TolC, TM domain only	∼55,000	3.3 ± 0.1
MD2	TolC, intact	∼120,000	3.8 ± 0.1
MD3	TolC Y362F/R367S, intact	∼120,000	4.0 ± 0.1
MD4	OprM, intact	∼120,000	4.7 ± 0.1

Each simulation was of 20 ns duration.

^*Final Cα RMSD is calculated for all residues of the protein, relative to the starting coordinates and averaged over the last 5 ns of the simulation.