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. 2017 Jul 18;7:5761. doi: 10.1038/s41598-017-06412-8

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© The Author(s) 2017

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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Schematic representations of the native DOPC molecule (a), together with its oxidation products ((b), (c) and (d)). The reactive (DFTB) MD simulations reveal OX1 (b) and OX2 (c) as mostly observed oxidation products of head group oxidation, whereas the experiments suggest OX2 (c) and ALD (d) to be more prominent oxidation products. All the hydrocarbyl groups (i.e., CH₃, CH₂ and CH) are now represented by united-atoms. The same oxidation products as observed in the reactive (DFTB) MD simulations are also found for POPC.