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. Author manuscript; available in PMC: 2014 Jul 25.
Published in final edited form as: J Phys Chem B. 2013 Jul 12;117(29):8758–8769. doi: 10.1021/jp402839r

Table 1.

Average membrane parameters

Chol 4Chol PC-Chol50 4PC-Chol50
Area (Å2) 38.0 ± 0.1 48.4 ± 0.5/PCa 48.4 ± 0.2/PC
38.0 ± 0.2b 37.9 ± 0.1 38.0/Chold 38.0/Chold
~37.0c

C-C dist. (Å) 32.3 ± 2.6 32.4 ± 2.8 34.4 ± 2.8 34.6 ± 2.9
32.3 ± 2.8b
30.5 ± 3.7c
P-P dist. (Å) 45.7 ± 2.7a 45.7 ± 2.9

Smol 0.61 ± 0.01 0.61± 0.01 0.70 ± 0.01 0.69±0.01
0.61 ± 0.01b

Tilt (°)
C3-C17 8.0; (10.7 ± 5.8) 8.3b; (11.0± 6.1)b 7.8 (10.4 ± 5.6) 9.1 (12.3 ± 6.9) 9.3 (12.5 ± 7.1)
C17-C25 13.4; (20.9 ± 12.5) 12.8b; (20.8 ± 12.7)b 13.3 (20.4 ± 11.8) 12.6 (17.3 ± 10.1) 12.3 (17.3 ± 10.0)

#H-bonds/Chol 2.29 ± 0.05 2.29 ± 0.03 1.68 ± 0.08 1.70 ± 0.04
2.29 ± 0.05b

MSD(10 ns) (Å2) 5.92 ± 1.2 5.95± 2.7 13.0 ± 4.8/Chol 13.4 ± 4.3/Chol
7.37 ± 3.3b 18.5 ± 5.0/PC 20.0 ± 4.8/PC

Average values of the surface area available to the lipid (Area); distance between average positions of carbon C3 or phosphorus P atoms in the two leaflets of a bilayer (C-C dist.; P-P dist.); molecular order parameter, Smol, for the cholesterol hydrocarbon chains; tilt angle (Tilt) of the cholesterol rings (C3-C17) and chains (C17-C25); and number of Chol-water H-bonds per Chol (#H-bond/Chol); together with values of mean square displacement after 10 ns (MSD), in the Chol (Chol-2), and POPC-Chol50 bilayers as well as in the 4Chol and 4POPC-Chol50 bilayers. The errors are standard deviation estimates, except for Smol, where they are standard error estimates. For tilt, the most probable, and, in parentheses, the average and standard deviation values are given. For comparison, some values for the Chol crystal bilayers are also given.

a

From Ref. 19

b

Chol-2 bilayer

c

Chol crystal bilayer (anhydrous crystal)20

d

The value of AChol was fixed to the value obtained from the pure Chol bilayers