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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) Carton representation of rhodopsin molecules illustrating the arrangement of the receptors in the H1/H2/H8–H1/H2/H8 dimer. Free energy surfaces derived from the full correlation analyses (FCA) of the MD trajectories of (b) rhodopsin M1 and (c) rhodopsin M2 forming the WT H1/H2/H8–H1/H2/H8 dimer. And the FCA of P23H rhodopsin (d) M1 and (e) M2 from the MD simulations of the P23H H1/H2/H8–H1/H2/H8 dimer. The C−α representations of rhodopsin shows the principal motion within the minimum of the free energy surfaces. (f) The potential of mean force (PMF) in the inter-receptor binding region of the WT H1/H2/H8–H1/H2/H8 WT dimer (black, solid line) and the P23H H1/H2/H8–H1/H2/H8 dimer (magenta, solid line).