Permeation process of small molecules across lipid membranes studied by molecular dynamics simulations
Permeation process of small molecules across lipid membranes studied by molecular dynamics simulations
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DOI：
10.1021/jp952956f
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发表时间：
1996-10-10
影响因子：
--
通讯作者：
Berendsen, HJC
中科院分区：
文献类型：
--
作者：
Marrink, SJ;Berendsen, HJC
通过分子动力学模拟研究了小分子在磷脂膜上的输运。研究了渗透剂的粒径、疏水性和非球面性对渗透过程的影响。为了这个目的，氧和氨的渗透系数计算使用非均匀的溶解度-扩散模型，并与先前计算的水的渗透结果进行比较。此外，溶解度和扩散数据计算的一系列不同的尺寸和形状的Lennard-Jones颗粒。的四个区域模型的框架内的结果进行了讨论，特别是有关的膜的自由体积特性。结果表明，溶剂化自由能主要决定渗透阻力分布的形状。对于疏水性颗粒，膜内部将充当陷阱而不是屏障。中度亲水性和亲水性渗透剂在脂质尾区的致密部分中经历最大的渗透阻力。因此，这一区域在区分不同的移民方面是最重要的。
The transport of small molecules across a phospholipid membrane is studied by molecular dynamics simulations. The effects of size, hydrophobicity, and asphericity of the penetrants on the permeation process are investigated. For this purpose, permeability coefficients of oxygen and ammonia are computed using an inhomogeneous solubility-diffusion model and compared to the previously computed results of the permeation of water. Furthermore, solubility and diffusion data are computed for a series of Lennard-Jones particles that differ in size and shape. The results are discussed within the framework of the four-region model and are especially related to the free volume characteristics of the membrane. It is concluded that the free energy of solvation mainly determines the shape of the permeation resistance profile. For hydrophobic particles the membrane interior will act as a trap instead of a barrier. Moderately hydrophilic and hydrophilic penetrants experience the largest resistance to permeation in the dense part of the lipid tail region. This region is therefore most important in discriminating between various penetrants.