Nanoparticle's Size Effect on Its Translocation Across a Lipid Bilayer: A Molecular Dynamics Simulation
Nanoparticle's Size Effect on Its Translocation Across a Lipid Bilayer: A Molecular Dynamics Simulation
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DOI：
10.1166/jctn.2010.1358
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发表时间：
2010-01-01
影响因子：
--
通讯作者：
Gu, Ning
中科院分区：
文献类型：
--
作者：
Lin, Xubo;Li, Yang;Gu, Ning
了解纳米颗粒（NPs）和细胞膜之间的相互作用（二棕榈酰磷脂酰胆碱或DPPC双层）对于药物递送系统的设计是重要的，并提供了对纳米毒性的见解。粒度分子动力学模拟纳米粒子的尺寸效应对它在脂质双层中的移位三种不同尺寸的疏水纳米粒子，从1.284 nm到2.912 nm nm在模拟中建模。纳米粒子之间的相互作用导致了膜结构的变化，纳米粒子越大，它们穿过双层所需的空间越大，双层表现出的变化越显著。得到了自由能等热力学量，表明自由能随纳米粒子尺寸的增大而减小。但在纳米粒子的输运过程中，自由能分布中没有发现明显的能垒。基于自由能计算了纳米粒子在双层膜中不同位置的移位时间。结果表明，纳米颗粒的大小对转运时间有不同的影响。我们的模拟结果表明，NP的大小有显着的影响，其跨脂质双分子层的易位。
Understanding the interaction between nanoparticles (NPs) and cell membranes (dipalmitoylphosphatidylcholine or DPPC bilayers) is important for the design of drug delivery systems and provides insights into nanotoxicity Here we have performed coarse-grained molecular dynamics simulations aimed at nanoparticle's size effect on its translocation across a lipid bilayer Three hydrophobic nanoparticles of different sizes ranging from 1.284 nm to 2.912 nm are modeled in the simulations. The interaction of NPs induces the structural variations of membranes; the larger the NPs are, the more space they need to cross the bilayer, and the more significant changes the bilayer shows. Some thermodynamics quantities such as free energy have been obtained, indicating that the free energy deceases with the increasing size of NPs. However, no obvious energy barrier can be seen in the free energy profiles during the process of NPs' transport. The translocation time of NPs to different positions of the bilayer has also been calculated based on the free energy. The results show that the size of NPs affects the translocation time differently. Our simulation results suggest that the size of NP has significant impacts on its translocation across the lipid bilayer.