Effects of Na+, K+, and Ca2+ on the Structures of Anionic Lipid Bilayers and Biological Implication

doi:10.1021/jp1091569

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 药物发现与设计中心

	Effects of Na+, K+, and Ca2+ on the Structures of Anionic Lipid Bilayers and Biological Implication
	Yang, Huaiyu; Xu, Yechun; Gao, Zhaobing; Mao, Yanyan; Du, Yun; Jiang, Hualiang
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2010-12-23
卷号	114 期号:50 页码:16978-16988
ISSN号	1520-6106
DOI	10.1021/jp1091569
文献子类	Article
英文摘要	Ion-membrane interactions are essential to the regulation of cell functions. While numerous molecular dynamics (MD) simulations have been carried out to study the effects of ions on neutral lipid bilayers, few have been conducted on anionic lipid bilayers. Moreover, there is a lack of long-time simulations. Here, submicrosecond MD simulations were performed to investigate the effects of pure cations (K+ Na+ and Ca2+, respectively) on the anionic palmitoyloleoylphosphatidylglycerol (POPG) bilayer first. The results reveal how K+ Na+ and Ca2+ ions influence the structure of anionic lipid bilayers. In general, cations tighten the anionic lipid bilayer and increase the ordering of the lipids. Subsequently, two MD simulations were carried out to elucidate the effects of extra cations added to the bilayers in addition to counterions. It is found that the extra Ca2+ ions result in stronger effects on the structures of the lipid bilayer, whereas extra Na+ ions do not. Finally, simulations of ion mixture effects on the structure of the POPG bilayer were conducted, and it is observed that Ca2+, over K+ and Na+ plays a dominant role in affecting the bilayer structures. These results may cast new insights on the distinct functions Df Ca2+ in the biological systems. In addition, our simulations indicate that long-time simulations are necessary to address the effects of ions on lipid bilayer structures.
资助项目	National Natural Science Foundation of China[20720102040] ; National Natural Science Foundation of China[20721003] ; State Key Program of Basic Research of China[2009CB918502] ; National ST Major Project[2009ZX09501-001] ; China Postdoctoral Science Foundation[200902262] ; Chinese Academy of Sciences[INFO-115-B01] ; Computer Network Information Center (CNIC) of the Chinese Academy of Sciences (CAS)[00000000] ; Shanghai Supercomputing Center (SCC)[00000000]
WOS关键词	MOLECULAR-DYNAMICS SIMULATION ; CHARGED PHOSPHOLIPID-BILAYERS ; PHOSPHATIDYLCHOLINE BILAYER ; PHOSPHATIDYLSERINE BILAYER ; DIVALENT-CATIONS ; MONOVALENT SALT ; SODIUM-CHLORIDE ; ION-BINDING ; MEMBRANE ; CALCIUM
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000285236700036
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/278685]
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新药研究国家重点实验室
通讯作者	Jiang, Hualiang
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	Yang, Huaiyu,Xu, Yechun,Gao, Zhaobing,et al. Effects of Na+, K+, and Ca2+ on the Structures of Anionic Lipid Bilayers and Biological Implication[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(50):16978-16988.
APA	Yang, Huaiyu,Xu, Yechun,Gao, Zhaobing,Mao, Yanyan,Du, Yun,&Jiang, Hualiang.(2010).Effects of Na+, K+, and Ca2+ on the Structures of Anionic Lipid Bilayers and Biological Implication.JOURNAL OF PHYSICAL CHEMISTRY B,114(50),16978-16988.
MLA	Yang, Huaiyu,et al."Effects of Na+, K+, and Ca2+ on the Structures of Anionic Lipid Bilayers and Biological Implication".JOURNAL OF PHYSICAL CHEMISTRY B 114.50(2010):16978-16988.