Tail-structure regulated phase behaviors of a lipid bilayer

doi:10.1088/1674-1056/abad20

Abstract Lateral heterogeneity of a cell membrane, including the formation of lipid raft-like clusters and the inter-leaflet coupling of specific phase domains, is crucial for cellular functions such as membrane trafficking and transmembrane signaling. However, the wide diversity in lipid species and the consequent complexity in lipid-lipid interplays hinder our understanding of the underlying mechanism. In this work, with coarse-grained molecular dynamics simulations, the effect of lipid tail structures on the phase behavior of a model ternary lipid membrane was systematically explored. A serial of 27 lipid membrane systems consisting of saturated, unsaturated lipids, and cholesterol (Chol) molecules, at a fixed molar ratio of 4:4:2 while varying in lipid structures including tail length, unsaturation degree, and/or position of unsaturated atoms, were constructed. These structural factors were found to exert sophisticated influences on packing states of the constituent molecules, especially Chol, in a bilayer, and modulate the complicated entropy-enthalpy competition of the membrane system accordingly. Specifically, an appropriate difference in effective tail length and distinct feature of the tail ends between the saturated and unsaturated lipid compositions promised an enhanced phase separation of the membrane into the Chol-rich Lo and Chol-poor Ld phase domains, with a full inter-leaflet coupling of each domain. Our results provide insights into the lipid organizations and segregations of the cellular plasma membrane.

Keywords: molecular dynamic simulation lipid bilayers phase separation inter-leaflet coupling

Received: 01 June 2020
Revised: 09 July 2020
Accepted manuscript online: 07 August 2020

PACS:	87.10.Tf	(Molecular dynamics simulation)
	87.14.Cc	(Lipids)
	87.16.D-	(Membranes, bilayers, and vesicles)
	87.15.A-	(Theory, modeling, and computer simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 21422404, 21774092, U1532108, 21728502, and U1932121), the Priority Academic Program Development (PAPD) of Jiangsu Higher Education Institutions. K Yang and B Yuan acknowledge the support of the Natural Science Foundation of Jiangsu Province of China (Grant Nos. BK20171207 and BK20171210). Z Lin thanks the support of Undergraduate Training Program for Innovation and Entrepreneurship of Soochow University, China (Grant No. 201810285023Z).

Corresponding Authors: ^†These authors contributed equally to this work. ^‡Corresponding author. E-mail: yuanbing@suda.edu.cn ^§Corresponding author. E-mail: yangkai@suda.edu.cn

Cite this article:

Wenwen Li(李文文), Zhao Lin(林召), Bing Yuan(元冰), and Kai Yang(杨恺)\ccclink Tail-structure regulated phase behaviors of a lipid bilayer 2020 Chin. Phys. B 29 128701

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Tail-structure regulated phase behaviors of a lipid bilayer

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