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. 2020 Nov 18;10:20082. doi: 10.1038/s41598-020-77040-y

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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 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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Average number of hydrogen bonds between the N-terminus and Trp14 with lipid phosphate and ester groups. The bar plots show the average number of hydrogen bonds per frame for the simulation sets H (left side) and V (right side). The number of hydrogen bonds in each frame of the final 400 ns of each replicate simulation was calculated with the GROMACS tool gmx hbond. The average number of hydrogen bonds per frame was then calculated for each replicate and the average over all the replicates was computed and is displayed in the bar plots. The error bars were calculated using a bootstrap method: for each condition, five new values were resampled with replacement from the original set of five replicates and their mean value was computed, this process was repeated 1000 times and the error was calculated as the standard deviation of these 1000 mean values.