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. 2020 Feb 14;10:2657. doi: 10.1038/s41598-020-59583-2

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© The Author(s) 2020

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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(a) Angles used to describe the orientation of the monomers within the receptor dimers. Explicitly, β describes the position of monomer 2 with respect to monomer 1, χ is the angle that designates the contact orientation between monomers 1 and 2, and ϕ is the rotation of monomer 2 about its z-axis. The sampled (b) WT and (c) P23H homodimer configurations from the CG simulations. (d) A cartoon representation of the dimer configurations as labeled in (b) and (c). The labeling in gray refers to the slightly different dimer structures in the P23H self-assembly homodimer system when compared with the WT rhodopsin self-assembly system. (e) A typical early timescale arrangement of the self-assembly simulations comprising 16 receptors. (f) Relative populations of the dimer configurations found in the respective CGMD self-assembly simulations.