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

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 一些重要的细胞功能，如生长和分化，受到细胞物理扭曲的影响。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作用。由于纳米材料在工业中的应用越来越广泛，纳米颗粒很容易通过各种途径进入人体，因此需要研究纳米颗粒对细胞膜力学性能的尺寸效应，以评估所制造的纳米产品的健康风险。在这个项目中，建议进行分子动力学（MD）模拟来研究各种尺寸的碳纳米管和脂质双层之间的相互作用，因为模拟参数可以在计算机模拟中比实验更精确地控制和检查。建议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片脂质双层的MD模型，然后进行一系列MD模拟，以研究引入不同尺寸的碳纳米管后双层力学性能的变化。

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.