Table 2.

Molecular Dynamics Simulations Performed for This Study

Namea	Conformation	Mapb	Atomsc	Lipids	Water	Na/Cl	a (Å)	c (Å)	Repeat number	Timed (ns)
IF/1.1	Inward facing	FBe	127995	445	19117	125/54	140.96	78.4	1	1100
IF/1.2									2	1100
IF/1.3									3	1100
IF/2.1	Inward facing	Frealix	153914	480	26058	154/74	145.25	89.25	1	433.5
IF/2.2									2	451.1
IF/2.3			162339	480	28861	162/82	145.25	94.25	1	433.3
IF/2.4									2	430.1
OF/1.1	Outward facing	FB	138378	450	22231	134/63	140.11	84.61	1	729.7
OF/1.2		MDFF							2	731.1
OF/1.3		AE1	146010	450	24763	140/69	140.11	89.61	1	702.1
OF/1.4									2	687.2
OF/2.1	Outward facing	Frealix	169563	482	31267	167/87	144.6	97.9	1	522.1
OF/2.2		MDFF							2	524.8
OF/2.3		AE1							3	512.1

^aModels are summarized in Table 1.

^bSummary of map and approach that was used to build the model used as starting point for the simulation (see Table I).

^cSystem composition (number of atoms, lipids, and water molecules and ions) as well as the a and c unit cell parameters for the hexagonal simulation cells varied between simulations but were kept identical for repeat simulations.

^dThe total simulated time was 9.5 µs.

Fourier–Bessel