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. 2017 Sep 22;7:12152. doi: 10.1038/s41598-017-12127-7

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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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(A) Snapshots of POPC membrane (sideview) of a spontaneously closing pore obtained from molecular dynamics. Blue spheres represent polar atoms (phosphorus and nitrogen), red spheres represent water molecules. Lipid tails are shown as grey lines. Pore radius determined as described in the “Materials and Methods” Section is specified above every snapshot. (B) Time course of the pore radius in the molecular dynamics simulations of spontaneous pore closure. Red curve — DOPC membrane; black curve — POPC membrane, green curve — DMPC membrane. Dotted lines correspond to equilibrium pore radii, calculated in the framework of continuum theory. (C) Dependence of the hydrophobicity of the pore boundary on the pore lumen radius obtained in molecular dynamics simulations. Red curve — DOPC membrane; black curve — POPC membrane; inset, green curve — DMPC membrane. Each curve was averaged over two independent simulations.