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. 2018 Apr 10;8:5733. doi: 10.1038/s41598-018-23778-5

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© The Author(s) 2018

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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Potential of mean force of TM helix association of α_IIbβ₃, α_vβ₃, and α₅β₁ TMDs and differences at the OMC/IMC interface with increasing d_COM-COM. (a) Configurational free energies as a function of the d_COM-COM used as a reaction coordinate for α_IIbβ₃ (left panel), α_vβ₃ (middle panel), and α₅β₁ (right panel) TMDs. Roman numbers indicate free energy minima. Statistical errors, calculated using bootstrap analysis, are displayed as red shaded curves added to the PMF profiles. The PMF values at d_COM-COM = 20 Å were set to zero. (b,c) Histograms of the averaged d_OMC (B) and d_IMC (C) across umbrella sampling windows linked to free energy minima I–III observed in panel (A) (see also Table S7), using reweighted (“unbiased”) TMD configurations. Error bars denote the SEM (eq. 5) and stars indicate the statistical difference (see Methods section for definition).