MOLECULAR DYNAMICS SIMULATION OF THE SIZE EFFECT OF CARBON NANOTUBES ON THE BIL

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 一些重要的细胞功能，如生长和分化，会受到细胞物理变形的影响。细胞膜的力学性质在细胞对机械力的物理响应中起着重要的作用。由于越来越多的纳米材料在工业上的应用，纳米粒子很容易通过各种途径进入人体，因此需要研究纳米粒子的尺寸效应对细胞膜力学性能的影响，以评估所制造的纳米产品的健康风险。在这个项目中，分子动力学(MD)模拟被用来研究不同尺寸的碳纳米管与脂质双层之间的相互作用，因为在计算机模拟中可以比实验更精确地控制和检验模拟参数。提出的研究任务是首先建立一个包括特定尺寸的单壁碳纳米管和一块脂质双层膜的分子动力学模型，然后进行一系列的分子动力学模拟，以研究不同尺寸的碳纳米管引入后双层膜的力学性能的变化。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Some vital cell functions, such as growth and differentiation, are affected by the physical distortion of cells. The mechanical properties of cell membranes play an important role in physical response of cells to mechanical forces. Since more and more kinds of nano-materials are used in industries and nano-particles can easily enter into human bodies via various ways, the size effect of nano-particles on mechanical properties of cell membrane needs to be studied to evaluate the health risks of manufactured nano-products. It is proposed in this project that Molecular Dynamics (MD) simulations be performed to investigate the interaction between carbon nanotubes of various sizes and a lipid bilayer, because the simulation parameters can be controlled and examined more precisely in computer simulations than experiments. The proposed research tasks are to first develop an MD model including a single-walled carbon nanotube of specific size and a patch of lipid bilayer, and then conduct a series of MD simulations to investigate the change of mechanical properties of the bilayer as a result of the introduction of the carbon nanotubes of various sizes.