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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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Extrapolation of low temperature kinetics from high temperature simulation. (A) D_L is perfectly linearly correlated with the solute diffusion coefficient at the barrier apex, D_Z, for all solutes, and as a control, the lipid diffusion coefficient for cholesterol is shown for reference. (B) The barrier width l_b is calculated using Eq. 5. For all solutes this revealed a power law relationship between l_b and ln(T) with an average slope of 2. This means that the barrier width increases quadratically with temperature: l_b(T) = a · T², where a is a solute dependent constant. (C) Arrhenius plot, showing a quantitative comparison of predicted (line) with calculated single-molecule transport rates k. Predicted rates were extrapolated from fits of four high-temperature simulations (T = 440 K, 460 K, 480 K, and 500 K). Comparison with directly calculated rates for ethanol, isopropanol, NH₃, CO₂, and caffeine show excellent quantitative prediction of low-temperature kinetics.