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. 2022 Aug 19;12:14158. doi: 10.1038/s41598-022-17913-6

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© The Author(s) 2022

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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(A) Potential of mean force (PMF) of permeation of 7.44 in a protonated (P7.44, blue) and deprotonated (D7.44, red) form, and nine calibration molecules. As a reaction coordinate, the distance to the center of a DOPC membrane bilayer was used, setting the profile in the water phase to zero. Molecules with a higher permeability (like progesterone or promazine) display favorable free energy in the membrane center, while those that are impermeable (like the oximes) display a high energy barrier in the membrane center. (B) Calibration curve between the calculated permeabilities obtained from MD simulations and the experimental values obtained from PAMPA experiments from⁵⁸. In blue (P7.44) and red (D7.44) are the results obtained from the simulations (y-axis, 0.89 ± 0.34 and −1.90 ± 0.87 for P7.44 and D7.44, respectively), and the corresponding predictions obtained from the calibration curve (−5.07 ± 0.10 and −5.82 ± 0.24, respectively), indicating that 7.44 is highly permeable in its protonated state and low to medium permeable in its deprotonated state. P_eff is the effective permeability, and P₀ is the unit factor corresponding to 1 cm s⁻¹.