Modeling nanoparticle wrapping or translocation in bilayer membranes.
Modeling nanoparticle wrapping or translocation in bilayer membranes.
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DOI：
10.1039/c5nr02255j
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发表时间：
2015-09-14
期刊：
影响因子：
6.7
通讯作者：
Hall CK
中科院分区：
文献类型：
--
作者：
Curtis EM;Bahrami AH;Weikl TR;Hall CK
随着纳米颗粒在消费品中越来越普遍，从而更有可能进入人体，膜对纳米颗粒的自发包裹越来越引起人们的关注。我们介绍了一个基于模拟的工具，可以用来可视化纳米颗粒和双层膜之间的分子水平相互作用。将中间分辨率的隐式磷脂溶剂模型LIME与非连续分子动力学(DMD)相结合，模拟了1，2-二棕榈酰-sn-甘油-3-磷胆碱(DPPC)双层膜包裹或包埋纳米颗粒的过程。对直径从10？到250？的亲水纳米粒子的模拟表明，直径大于20？的亲水纳米粒子会被包裹，而直径为10？的纳米粒子不会被包裹。相反，这种较小的颗粒被嵌入到双层表面，在那里它可以与脂分子的亲水头部基团相互作用。我们还研究了DPPC双层与直径为10？到40？的疏水纳米颗粒之间的相互作用。这些纳米粒子不经历包裹过程；相反，它们直接穿透薄膜并将自己嵌入双层的内部疏水核心中。
The spontaneous wrapping of nanoparticles by membranes is of increasing interest as nanoparticles become more prevalent in consumer products and hence more likely to enter the human body. We introduce a simulations-based tool that can be used to visualize the molecular level interaction between nanoparticles and bilayer membranes. By combining LIME, an intermediate resolution, implicit solvent model for phospholipids, with discontinuous molecular dynamics (DMD), we are able to simulate the wrapping or embedding of nanoparticles by 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayer membranes. Simulations of hydrophilic nanoparticles with diameters from 10Å to 250Å show that hydrophilic nanoparticles with diameters greater than 20Å become wrapped while the nanoparticle with a diameter of 10Å does not . Instead this smaller particle became embedded in the bilayer surface where it could interact with the hydrophilic head groups of the lipid molecules. We also investigate the interaction between a DPPC bilayer and hydrophobic nanoparticles with diameters 10Å to 40Å. These nanoparticles do not undergo the wrapping process; instead they directly penetrate the membrane and embed themselves within the inner hydrophobic core of the bilayers.