Binding Competition to the POPG Lipid Bilayer of Ca2+, Mg2+, Na+, and K+ in Different Ion Mixtures and Biological Implication
文献类型：期刊论文
| 作者 | Mao, Yanyan; Du, Yun; Cang, Xiaohui; Wang, Jinan; Chen, Zhuxi; Yang, Huaiyu; Jiang, Hualiang
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 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. |
| 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 |
| 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研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000314205200013 |
| 出版者 | AMER CHEMICAL SOC |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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