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. 2019 Apr 16;9:6117. doi: 10.1038/s41598-019-42272-0

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© The Author(s) 2019

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Trans-bilayer free energy barrier profile. (A) Free energy profiles for ethanol within the apical hBMEC lipid bilayer in 310 K obtained from unbiased equilibrium simulations with different trajectory timescales. The free energy profile converges after 4 μs. (B) Free energy profiles for ethanol in apical hBMEC lipid bilayers assembled from series of unbiased equilibrium molecular dynamics (MD) simulations with different temperatures ranging from 310 K to 500 K. (C) Glycerol and ethosuximide free energy profiles were calculated from the transmembrane solute distribution at 440 K, all other compounds were calculated at 380 K. The shape of the barrier profile is determined by the chemistry of the molecule, with no clearly recognizable pattern for small (CO₂, NH₃), polar (NH₃, ethanol, isopropanol), or large (isopropanol, caffeine, ethosuximide) molecules. (D) The main barrier height decreases linearly with increasing temperature for all molecules. This finding allows the estimation of the barrier height using elevated temperature simulations.