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. 2020 Apr 21;9(4):1029. doi: 10.3390/cells9041029

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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(A) An overview of the molecular dynamics (MD) procedure, with a simple form of force field and velocity-verlet integration algorithm. The integration timestep in all-atom MD is usually 2 fs. (B) Initial simulation setup of the ANXA4 trimer near a POPC:POPS (4:1) bilayer. (C) Final snapshot showing the indentation of the membrane. (D) Top view of the final snapshot. (E) The 2D curvature profile for a surface passing through the center of the membrane in panel C. (F) Monte-Carlo simulation snapshot of ANXA4 protein affinity for a membrane patch (flat) and a highly curved nanotube generated by pulling a vertex from a flat membrane. Note that the proteins are depicted on the outer surface for clarity.