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. 2021 Aug 16;11:16580. doi: 10.1038/s41598-021-96217-7

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© The Author(s) 2021

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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Ensemble-based atomistic simulations of ligand–membrane interactions of SERCA2a activators. The left panels show the time-resolved behavior of SERCA2a activators in a lipid–water environment and the relative density profiles of SERCA2a activators in a lipid–water system obtained from the ensemble-based MD simulations. The figure shows the position of the molecules relative to the z-axis of the system (left) and the relative density (δ) profile (right) calculated for (A) CDN1163, (B,C) CP-154526, and (D,E) Ro 41-0960. The gray horizontal lines (left) and the shaded area (right) represent the boundaries of the lipid bilayer. We show time-dependent configurations of each system containing a solvated membrane and ten copies of each SERCA2a actiator. The simulations capture spontaneous insertion of small molecules into the membrane as well as ligand–ligand interactions during the 300 ns of simulation time. CDN1163 (blue), CP-154526 (green), and Ro 41-0960 (red) are shown as spheres; lipids and water molecules are shown in gray and blue, respectively.