Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication

doi:10.1021/jp310163z

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	Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication
	Mao, Yanyan; Du, Yun; Cang, Xiaohui; Wang, Jinan; Chen, Zhuxi; Yang, Huaiyu; Jiang, Hualiang
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2013-01-24
卷号	117 期号:3 页码:850-858
ISSN号	1520-6106
DOI	10.1021/jp310163z
文献子类	Article
英文摘要	Ion mixtures are prevalent in both cytosol and the exterior of a plasma membrane with variable compositions and concentrations. Although abundant MD simulations have been performed to study the effects of single ion species on the structures of lipid bilayers, our understanding of the influence of the ion mixture on membranes is still limited; for example, the competition mechanism of different ions in binding with lipids is not clearly addressed yet. Here, microsecond MD simulations were carried out to study the effects of the mixtures of Ca2+, Mg2+, Na+, and K+ ions on a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol (POPG) bilayer. It has been revealed that the binding efficiency of these ions with POPG lipids is in the following order, Ca2+ > Mg2+ > Na+ > K+. The binding free energy of Ca2+ to the lipid bilayer is similar to-4.0 kcal/mol, which is much lower than those of other ions. This result explains why the effects of the ion mixture on membranes are particularly sensitive to the concentration of calcium. The on-rates of different ions do not have a large difference, while the off-rate of Ca2+ is 2-3 orders of magnitude smaller than those of the others. Therefore, the strongest binding affinity of Ca2+ is mainly determined by its smallest off-rate. In addition, our study suggests that the structure of the lipid bilayer is influenced dominantly by the concentration of Ca2+ ions. The simulation results also provide a good explanation for a variety of biological processes relevant to Ca2+ and Mg2+ regulations, such as membrane fusion.
资助项目	National Natural Science Foundation of China[31100594] ; National Natural Science Foundation of China[21021063] ; State Key Program of Basic Research of China[2009CB918502] ; Shanghai Science and Technology Development Funds[11ZR1444400] ; Shanghai Science and Technology Development Funds[12QA1404000]
WOS关键词	MOLECULAR-DYNAMICS SIMULATIONS ; CHARGED PHOSPHOLIPID-BILAYERS ; DIVALENT-CATIONS ; MEMBRANE-FUSION ; PHOSPHATIDYLCHOLINE BILAYER ; PHOSPHATIDYLSERINE VESICLES ; WATER MODELS ; FORCE-FIELD ; FREE-ENERGY ; CALCIUM
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000314205200013
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/277761]
专题	药物发现与设计中心中科院受体结构与功能重点实验室信息中心新药研究国家重点实验室
通讯作者	Yang, Huaiyu
作者单位	Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Mao, Yanyan,Du, Yun,Cang, Xiaohui,et al. Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(3):850-858.
APA	Mao, Yanyan.,Du, Yun.,Cang, Xiaohui.,Wang, Jinan.,Chen, Zhuxi.,...&Jiang, Hualiang.(2013).Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication.JOURNAL OF PHYSICAL CHEMISTRY B,117(3),850-858.
MLA	Mao, Yanyan,et al."Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication".JOURNAL OF PHYSICAL CHEMISTRY B 117.3(2013):850-858.