Table 3.

CG Simulations of Hydrated Skin Lipid Lamellae

Simulation Number	Hydrated Interior	Water/Lipid Ratio	Initial Conditions	Simulation Period	Final System Dimensions
I (Fig. 3G)	Yes	10:1	randomized slab	5 μs	∼37 × 43 × 13 nm3
II (Fig. 3, C, D, and F)	Yes	10:1	randomized slab	2 μs	∼35 × 45 × 13 nm3
III (Fig. 3B)	No	10:1	randomized slab	2 μs	∼33 × 38 × 16 nm3
IV (Fig. 4)	Yes	5:1	simulation I (lamella with one droplet)	25 μs	∼10 × 7 × 14 nm3
V (Fig. 3H)	Yes	5:1	simulation IV (4 × 4 × 2 copies)	2 μs	∼40 × 28 × 28 nm3
VI (Fig. 6)	Yes	10:1	simulation I (1 × 1 × 2 copies)	2 μs	∼37 × 43 × 26 nm3
VII (Fig. S16)	Yes	10:1	simulation III	1.2 μs	∼33 × 38 × 16 nm3

Indexed by Roman numerals. Simulations IV–VII were initialized based on snapshots of simulations I or III.