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

点击翻译按钮获取中文摘要

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.