CDI Type II Computational Discovery of Unusual Nucleic-Acid-Based Nanostructures

halldna可能用于构建微型支架，具有许多潜在的应用，包括分子医学、电子、传感器、计算和通信设备以及消费电子产品。二维纳米结构已经被设计出来，但是到目前为止，进一步的设计和开发仅限于使用经验推导的指导方针进行渐进式改进。该项目旨在利用先进的建模技术，一个由建模师和实验家组成的多学科团队，以及一个网络驱动的策略来设计纳米尺寸的复杂三维物体，打破这些障碍。首先，修饰的天然和非天然核苷（RNA成分）将被设计出来，以增加可用于创建这些结构的分子工具的数量，并为功能成分的附着提供可访问的位点。将计算这些基于二维和三维dna的构建块的结构，有或没有修饰的核苷。然后将确定构建块在溶液、平面和/或金属纳米颗粒中的稳定性。最终，新的混合扩展三维架构将使用这些发现来设计和构建。成功的关键是通过比较计算结果和团队的实验结果来测试和改进建模方法。教育和外展议程包括针对一小部分女研究生和本科生的团队指导计划，针对代表性不足群体的个人外展努力，以及对四名研究生和四名本科生的培训。网络教育是该项目的一个特别有趣的方面，一个包含免费网络结构软件和图像的网站将允许研究人员设计自己的DNA上层结构，也将允许社区成员，包括7-12年级的学生，了解更多关于DNA自组装的知识。

CBET-0835794HallDNA can be possibly used to construct tiny scaffolds with many potential applications including molecular medicine, electronics, sensors, computing and communications equipment, and consumer electronics. Two-dimensional nanostructures have already been devised, but further design and development has so far been limited to making incremental improvements using empirically derived guidelines. This project intends to break these barriers using advanced modeling techniques, a multidisciplinary team of modelers and experimentalists, and a cyber-driven strategy to design complex, three-dimensional objects at nanometer size scales. First, modified natural and non-natural nucleosides (the components RNA) will be devised to increase the number of molecular tools available to create these structures and to provide accessible sites for attachment of functional components. Structures will be computed for these two- and three-dimensional DNA-based building blocks, with and without modified nucleosides. Stability will then be determined for the building blocks in solution, on planar surfaces, and/or with metallic nanoparticles. Ultimately, new, hybrid extended three-dimensional architectures will be designed and built using these findings. A key to success is testing and refining the modeling approaches by comparing computed results to the team's experimental results. The education and outreach agenda includes a team mentoring program for a small group of women graduate and undergraduate students, individual outreach efforts to underrepresented groups, and training of four graduate students and four undergraduates. Cyber-enabled education is an especially interesting aspect of the project, where a website containing freely-available cyber-structure software and visuals will allow researchers to design their own DNA superstructures and will also allow community members, including grades 7-12, to learn more about DNA self-assembly.