Interaction of Pristine and Functionalized Carbon Nanotubes with Lipid Membranes
Interaction of Pristine and Functionalized Carbon Nanotubes with Lipid Membranes
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DOI：
10.1021/jp405732k
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发表时间：
2013-10-10
影响因子：
3.3
通讯作者：
Tieleman, D. Peter
中科院分区：
文献类型：
--
作者：
Baoukina, Svetlana;Monticelli, Luca;Tieleman, D. Peter
碳纳米管被广泛用于越来越多的应用中。它们与生物材料，特别是细胞膜的相互作用在包括药物递送和理解碳纳米管的毒性在内的应用中是令人感兴趣的。我们使用广泛的分子动力学模拟与MARTINI模型来研究模型纳米管的不同厚度，长度和模式的化学修饰与模型膜的相互作用。此外，我们的特点与膜模型的小束碳纳米管的相互作用。短的原始碳纳米管容易插入膜中，并在膜的中心采用平行于膜平面的取向。较大的聚集体和官能化的纳米管表现出一系列可能的相互作用。碳纳米管的分布和取向可以通过对碳纳米管进行功能化来控制。自由能计算提供热力学洞察不同的纳米管的优选取向和量化的脂质基质中的结构缺陷。
Carbon nanotubes are widely used in a growing number of applications. Their interactions with biological materials, cell membranes in particular, is of interest in applications including drug delivery and for understanding the toxicity of carbon nanotubes. We use extensive molecular dynamics simulations with the MARTINI model to study the interactions of model nanotubes of different thickness, length, and patterns of chemical modification with model membranes. In addition, we characterize the interactions of small bundles of carbon nanotubes with membrane models. Short pristine carbon nanotubes readily insert into membranes and adopt an orientation parallel to the plane of the membrane in the center of the membrane. Larger aggregates and functionalized nanotubes exhibit a range of possible interactions. The distribution and orientation of carbon nanotubes can be controlled by functionalizing the nanotubes. Free energy calculations provide thermodynamic insight into the preferred orientations of different nanotubes and quantify structural defects in the lipid matrix.