Table 2 Properties of POPC:CER6 (8:2) membrane-only systems simulated in this work (AVERAGE ± SD).

From: Lipid regulation of hERG1 channel function

Property/resolution

CG simulationa

AA simulationb

SA/lipidc [Å2]

60.0 ± 0.6

59.7 ± 0.7

SA/POPC [Å2]

62.5 ± 0.6

62.3 ± 0.8

SA/CER6 [Å2]

52.1 ± 2.2

51.5 ± 1.6

\(D_{X - Y}^{{\mathrm{POPC}}}\) [× 10−7 cm2/s]

6.6 ± 0.3

0.9 ± 0.2

\(D_{X - Y}^{{\mathrm{CER6}}}\) [× 10−7 cm2/s]

13.8 ± 0.1

1.0 ± 0.3

Thicknessd [Å]

39

40

Ceramide clusterse

—

—

Flip-flop eventsf

18

—

  1. SA surface area; \(D_{X - Y}^{{\mathrm{lipid}}}:\) Lateral diffusion coefficient calculated using lipid headgroups.
  2. aThe last 1.5 µs of CG-MD trajectory (5-µs long) were used for analysis.
  3. bThe last 250 ns of AA-MD trajectory (1-µs long) were used for analysis.
  4. cGeneral SA calculated as box area (x–y plane)/total number of lipids.
  5. dMembrane thickness for CG and AA systems were calculated from the average distribution of POPC headgroups along the membrane normal (Supplementary Fig. 3a and b, respectively).
  6. eCeramide headgroups were considered for clustering analysis. Further details on the calculation of these properties is available in the “Methods” section further below. The raw data for SA and clustering calculations are provided in Source Data—Table 2.
  7. fCharacterized according to Ingolfsson et al.21, using the 5 µs CG-MD trajectory (Supplementary Fig. 3c–e).
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