Integrative Modeling/Simulation and Experimental Validation of Therapeutic Nanodiamond Materials

纳米金刚石具有几种特性，使其能够在药物递送方面具有多方面的应用。例如，它们可以携带和释放蛋白质，小分子，遗传物质等，它们也可以作为基于颗粒的载体用于全身递送，或集成在用于局部治疗的装置内。为了优化纳米金刚石的治疗潜力，本研究计划将对其化学/机械特性进行更广泛的了解。这些信息将揭示纳米金刚石颗粒结构，纳米金刚石表面的化学成分/分布，以及药物附着/分离机制等基础科学。该计划将机械/生物医学工程，化学和工程教育研究的互补专业知识结合起来，通过原子，量子和连续建模/模拟对基本纳米金刚石特性进行全面分析。从这些研究中收集的信息将与实验验证相结合，用于治疗纳米金刚石颗粒和设备的智能设计。该计划将合并纳米金刚石和工程教育研究，以培养下一代科学/工程领导者。 教育/推广计划将整合教育模块设计，教师客座讲座和定制设计的实验套件，以影响不同的学生群体，并增加纳米技术的兴趣。这些模块也将与合作伙伴教师共同设计。模块主题将包括介绍纳米碳材料/设备，纳米生物学等来自建模/模拟项目目标的图像将用于完成视觉上说明纳米技术概念的挑战。模块/实验套件的实施将由博士后研究人员和研究生协调，并与西北工程教育研究中心合作进行外展计划功效的反馈/分析。

Nanodiamonds possess several properties that enable their versatile application towards drug delivery. For example, they can carry and release proteins, small molecules, genetic material, etc. They can also be applied as particle-based vehicles for pervasive delivery, or integrated within devices for localized treatment. To optimize the therapeutic potential of the nanodiamonds, a broader understanding of their chemical/mechanical properties will be addressed by this research program. This information will uncover the fundamental science underlying nanodiamond particle structure, chemical composition/distribution on nanodiamond surfaces, and drug attachment/detachment mechanisms, etc. This program unites complementary expertise in mechanical/biomedical engineering, chemistry, and engineering education research towards the comprehensive analysis of fundamental nanodiamond properties via atomistic, quantum, and continuum modeling/simulations. Information gleaned from these studies will be integrated with experimental validation towards the intelligent design of therapeutic nanodiamond particles and devices.This program will merge nanodiamond and engineering education research to train the next generation of scientific/engineering leaders. The educational/outreach plan will integrate educational module design, faculty guest lectures, and custom designed experimental kits to impact a diverse student population and increase nanotechnology interest. These modules will also be co-designed with partner teachers. Module topics will include an introduction to nanocarbon materials/devices, nanobiology, etc. Images derived from the modeling/simulation project objectives will be used to accomplish the challenge of visually illustrating nanotechnology concepts. Module/experimental kit implementation will be coordinated by postdoctoral researchers and graduate students, and feedback/analysis of the outreach program efficacy will be conducted in collaboration with the Northwestern Center for Engineering Education Research.