Table 2.

Comparison of trans-bilayer permeabilities derived from MD simulations (P_Sim) with permeabilities measured using an experimental transwell assay (P_app).

Name	Structure	Papp (cm/s)	Psim (cm/s)
Carbon -dioxide	O=C=O	1.6 ± 0.4 × 10−1	1.5 ± 0.1 × 10−1
Ethanol		2.1 × 10−3	9.3 ± 0.6 × 10−3
Isopropanol		6.5 × 10−3	2.0±1.1 × 10−2
Caffeine		2.1 ± 1.2 × 10−5	6.2 ± 3.5 × 10−5
Ethosuximide		9.7 × 10−6	1.0 ± 2.1 × 10−5
Glycerol		9.5 × 10−6	3.2 ± 1.7 × 10−6
Ammonia	NH3	2.7 × 10−3	8.10 × 10−4

Values for P_app were obtained from experimental studies. P_app for CO₂ was obtained from the rate constant (k_m) for transport across a supported lipid bilayer at room temperature (P_app = k_m/2) (Gutknecht et al.)³⁹. P_app for ethanol and isopropanol were obtained from the rate constants (k_m) for transport into red blood cells (P_app = k_m/2) (Brahm et al.)⁴⁰. P_app for caffeine was obtained as part of this work from transwell measurements using stem-cell derived hBMECs (see Supplementary Information for details). P_app for ethosuximide was obtained from transwell measurements using MDCKII cells (Summerfield et al.)³². P_app for glycerol was obtained from transwell measurements using bovine BMECs (Shah et al.)³³. P_app for NH₃ was obtained from basolateral and apical membrane of principal cells (PCs) and intercalated cells (ICs) in perfused rabbit cortical collecting ducts (CCDs)⁴¹.