Effect of ions on a dipalmitoyl phosphatidylcholine bilayer. A molecular dynamics simulation study
Effect of ions on a dipalmitoyl phosphatidylcholine bilayer. A molecular dynamics simulation study
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DOI：
10.1021/jp073897w
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发表时间：
2008-02-07
影响因子：
3.3
通讯作者：
Perez, Juan J.
中科院分区：
文献类型：
--
作者：
Cordomi, Arnau;Edholm, Olle;Perez, Juan J.
通过原子分子动力学模拟研究了不同氯离子生理浓度对双棕榈酰磷脂酰胆碱（DPPC）双分子层结构的影响。这些计算结果支持了Li+， Na+, Ca2+, Mg2+, Sr2+， Ba2+和Ac3+，而不是K+与脂质头氧结合的概念。离子结合对脂质顺序、每脂质面积、脂质头偶极子的取向、体系中的电荷分布以及双分子层头基区域的静电势都有影响。这些结构效应对每个阳离子的特定特性很敏感，即半径、电荷和配位性质。这些结果提供了一些证据，旨在阐明最近报道的关于离子对两性离子磷脂酰胆碱脂双分子层的排序作用的不同研究之间的明显矛盾。
The effect of physiological concentrations of different chlorides on the structure of a dipalmitoyl phosphatidylcholine (DPPC) bilayer has been investigated through atomistic molecular dynamics simulations. These calculations provide support to the concept that Li+, Na+, Ca2+, Mg2+, Sr2+, Ba2+, and Ac3+, but not K+, bind to the lipid-head oxygens. Ion binding exhibits an influence on lipid order, area per lipid, orientation of the lipid head dipole, the charge distribution in the system, and therefore the electrostatic potential across the head-group region of the bilayer. These structural effects are sensitive to the specific characteristics of each cation, i.e., radius, charge, and coordination properties. These results provide evidence aimed at shedding some light into the apparent contradictions among different studies reported recently regarding the ordering effect of ions on zwitterionic phosphatidylcholine lipid bilayers.