1. Computer Simulation of Small Molecule Permeation across a Lipid Bilayer: Dependence on Bilayer Properties and Solute Volume, Size, and Cross-Sectional Area 
D. Bemporad, C. Luttmann, J.W. Essex 
Biophysical Journal 
Volume 87, Issue 1, Pages 1-13 (July 2004)
DOI: /biophysj
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2. Figure 1
(Top) Relative diffusion coefficients versus free volume percentage; the former are D-values divided by D at 30.5Å from the bilayer center (which is in bulk water). (Bottom) Relative diffusion coefficients versus the inverse of lipid trans/gauche interconversion times.
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3. Figure 2
Free volume distribution (percentage) along the bilayer normal.
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4. Figure 3 Electron density profile.
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5. Figure 4
Time autocorrelation functions for torsional angles along the lipid tails. The shorter the decay time, the closer to the terminal methyl.
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6. Figure 5
Log-log plots of diffusion coefficients as a function of solute volume at different z-depths (in Å) in the membrane. Solid lines are linear regression. The s-slopes are also reported.
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7. Figure 6
Log-log plots of diffusion coefficients as a function of solute mass at different z-depths (in Å) in the membrane. Solid lines are linear regression. The s-slopes are also reported.
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8. Figure 7
Calculation of solute cross-sectional area. The cross-sectional area is calculated as the area observed when looking from the arrows toward the molecules in the plane of the page.
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9. Figure 8
Log-log plot of diffusion coefficients as a function of solute cross-sectional areas Sd at different z-depths (in Å) in the membrane. The s-values are slopes of linear regressions.
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10. Figure 9
Log-log plots of permeability-partition ratio versus solute mass M, volume Vd, and cross-sectional area Sd. The s-values are slopes of linear regressions.
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