Molecular dynamics simulation of cation-phospholipid clustering in phospholipid bilayers: Possible role in stalk formation during membrane fusion

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題名:	Molecular dynamics simulation of cation-phospholipid clustering in phospholipid bilayers: Possible role in stalk formation during membrane fusion
作者:	蔡惠旭;Tsai, Hui-Hsu Gavin;Lai, Wei-Xiang;Lin, Hong-Da;Lee, Jian-Bin;Juang, Wei-Fu;Tseng, Wen-Hsin
貢獻者:	理學院化學學系
關鍵詞:	Cation effect;Cations - chemistry;Cation–phospholipid clustering;Lipid Bilayers;Lipid bilayers property;Membrane Fusion;Microdomain formation;Models, Molecular;Molecular Dynamics Simulation;Phospholipids - chemistry;Water - chemistry
日期:	2012-11-01
上傳時間:	2026-04-21 14:01:59 (UTC+8)
出版者:	Elsevier;Netherlands: Elsevier B.V
摘要:	摘要： In this study, we performed all-atom long-timescale molecular dynamics simulations of phospholipid bilayers incorporating three different proportions of negatively charged lipids in the presence of K+, Mg2+, and Ca2+ ions to systemically determine how membrane properties are affected by cations and lipid compositions. Our simulations revealed that the binding affinity of Ca2+ ions with lipids is significantly stronger than that of K+ and Mg2+ ions, regardless of the composition of the lipid bilayer. The binding of Ca2+ ions to the lipids resulted in bilayers having smaller lateral areas, greater thicknesses, greater order, and slower rotation of their lipid head groups, relative to those of corresponding K+- and Mg2+-containing systems. The Ca2+ ions bind preferentially to the phosphate groups of the lipids. The complexes formed between the cations and the lipids further assembled to form various multiple-cation-centered clusters in the presence of anionic lipids and at higher ionic strength—most notably for Ca2+. The formation of cation–lipid complexes and clusters dehydrated and neutralized the anionic lipids, creating a more-hydrophobic environment suitable for membrane aggregation. We propose that the formation of Ca2+–phospholipid clusters across apposed lipid bilayers can work as a “cation glue” to adhere apposed membranes together, providing an adequate configuration for stalk formation during membrane fusion. [Display omitted] ► We characterized the properties of lipid bilayers with different compositions. ► Binding of Ca2+ ions to lipids forms various complexes involving several lipids. ► We observed the formation of large-scale multiple-cation-centered clusters. ► Large-scale clusters dehydrated and neutralized the anionic bilayer surfaces. ► Multiple-Ca2+-centered clusters are adequate configurations for membrane fusion. 其他題名： Biochim Biophys Acta 出版者： Netherlands: Elsevier B.V 出版日期： 2012-11 出處： Biochimica et Biophysica Acta (BBA) - Biomembranes, 2012-11, Vol.1818 (11), p.2742-2755 資源來源： ScienceDirect 版權： 2012 Elsevier B.V. 版權： Copyright © 2012 Elsevier B.V. All rights reserved. 識別號： ISSN: 0005-2736 識別號： ISSN: 0006-3002 識別號： EISSN: 1879-2642 識別號： DOI: 10.1016/j.bbamem.2012.05.029 識別號： PMID: 22683599
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