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. 2019 Jun 10;9:8383. doi: 10.1038/s41598-019-44413-x

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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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MD simulations of p7 structures. Structural evolution of p7 hairpin monomer structures in POPC bilayers measured over 200 ns MD trajectories by means of the angles formed by contiguous α-helical segments for (A) the p7(1b/J4) Rosetta-derived hairpin structure, and (B) the hairpin structure of Montserret et al. (architecture used for both p7(1b/J) and p7(5a/EUH1480) sequences). (C–E) Show the time traces of the angles between the helices for p7(1b/J4) (this work; red), p7(1b/J) from Montserret et al. (orange), and the sequence of p7(5a/EUH1480) made to adopt the hairpin conformation of Montserret et al. (cyan)⁵¹. Horizontal dashed lines correspond to the starting angles of structures based on that of Montserret et al.²³ (dashed black) or of p7(1b/J4) from this study (dashed red).