Functional DNA Nanostructures

该奖项支持利用DNA自组装开发一种新型功能材料的理论和计算研究和教育，该材料在生物系统中优于其类似物。开发能够复制生物系统的功能并超越生物系统的人造系统是科学和工程领域最具挑战性和最有趣的目标之一。从防护服、过滤、电子到合成酶和人造组织，现代技术的所有领域都需要执行实际任务的微型系统。由基因字母表中的字母编程的DNA分子的自组装已经成为一种构建复杂微型物体的实用方法。在A和T、C和G DNA碱基互补配对的驱动下，这种分子自组装是稳健的，并以大规模平行的方式发生。利用一系列计算方法，该项目将开发人造DNA系统，使其能够执行自然发生的生物机器的功能，包括改变生物膜的组成，用电驱动旋转电机，利用光能产生推力，并在细胞环境中保持功能。研究成果将通过新的研究生和本科课程、年度实践研讨会、科学概念的互动演示以及初高中学生的课程，用于教育下一代科学家和工程师。最终，该项目将有助于开发能够执行生物系统的各种功能的合成系统，而无需维持生物生命所需的复杂性。该奖项支持理论和计算研究和教育，以研究DNA的自组装，作为开发一种新型功能纳米结构的一种方式，这种结构可以复制并超越生物系统的功能。纳米级相互作用的全原子、粗粒度和连续模型将被结合起来，以获得静电、光学、流体动力和热力学力的准确描述，这些力产生了具有所需功能的纳米结构。PI将专注于DNA纳米结构，这种结构可以在外部刺激下插入脂质膜，以调节营养物质和信号在细胞边界上的传递，并改变生物膜的组成。DNA系统将被设计成将光或电场转化为力和扭矩，为纳米级旋转马达和人造肌肉提供动力。该项目旨在阐明生物细胞拥挤环境中自组装DNA系统的特性，并设计出在这种环境中保持DNA纳米结构功能的新方法。在研究过程中，将开发纳米尺度工程物质的新计算方法，使结合不熟悉的材料组合和物理相互作用的系统的理论研究成为可能。这项研究将促进对高电荷和疏水物体组合的物理理解，复杂纳米级结构中的液体流动，高度聚焦光对自组装DNA结构的影响以及生物细胞内人造系统的行为。通过这个项目取得的方法上的进展将以常用的社区软件包模块的形式分发给研究界，包括VMD、NAMD和ARBD；通过自学材料；还有一个年度实践研讨会，重点是对自组装纳米结构进行建模。项目成果将以专题模块的形式整合到研究生和本科课程中，这些模块将微观模拟作为设计和发现工具，并将自组装作为新的工程范式。该项目将通过科学概念的互动演示和将研究产品整合到初中和高中课程中，吸引K-12学生及其家庭参与。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education on exploiting DNA self-assembly to develop a new class of functional materials that outperform their analogs in biological systems. Development of man-made systems that reproduce the functionality and outperform biological systems is one of the most challenging and intriguing aims of science and engineering. Miniature systems that perform practical tasks are in demand in all areas of modern technology, from protective clothing, filtration, and electronics to synthetic enzymes and artificial tissues. Self-assembly of DNA molecules programmed by the letters of the genetic alphabet has emerged as a practical method for building complex miniature objects. Driven by the complementary pairing of A and T and C and G DNA bases, such molecular self-assembly is robust and occurs in a massively parallel fashion. Using an arsenal of computational approaches, this project will develop man-made DNA systems capable of performing the functions of naturally occurring biological machines, including ones that alter the composition of biological membranes, use electricity to power rotary motors, harness the energy of light to generate thrust, and remain functional in the cellular environment. Products of the research will be used to educate the next generation of scientists and engineers through new graduate and undergraduate courses, annual hands-on workshops, interactive demonstrations of scientific concepts and lessons for middle school and high school students. Ultimately, this project will contribute to the development of synthetic systems capable of performing diverse functions of biological systems without the complexities required to sustain biological life.TECHNICAL SUMMARYThis award supports theoretical and computational research and education to investigate self-assembly of DNA as a way to develop a new class of functional nanostructures that reproduce and exceed the functionality of biological systems. All-atom, coarse-grained and continuum models of nanoscale interactions will be combined to obtain an accurate description of the electrostatic, optical, hydrodynamic and thermodynamic forces that give rise to the nanostructures with desired functionalities. The PI will focus on DNA nanostructures that can be inserted into lipid membranes in response to external stimuli to regulate the passage of nutrients and signals across cellular boundaries and to alter the composition of the biological membranes. DNA systems will be designed to convert light or an electric field into forces and torques to power nanoscale rotary motors and artificial muscles. The PI aims to elucidate the properties of self-assembled DNA systems in the crowded environment of a biological cell and to devise new methods to keep the DNA nanostructures functional in such an environment. New computational approaches for engineering matter at the nanoscale, enabling theoretical studies of systems that combine unfamiliar combinations of materials and physical interactions, will be developed in the course of the research. The research will advance understanding of the physics of assemblies that combine highly charged and hydrophobic objects, liquid flow in complex nanoscale structures, the effects of highly focused light on self-assembled DNA structures and the behavior of man-made systems inside biological cells. The methodological advances enabled through this project will be disseminated to the research community in the form of modules for well-used community software packages, including VMD, NAMD and ARBD; through self-study materials; and an annual hands-on workshop focused on modeling self-assembled nanostructures. The project outcomes will be integrated into graduate and undergraduate curricula in the form of topical modules that introduce microscopic simulations as a design and discovery tool and self-assembly as a new engineering paradigm. The project will engage K-12 students and their families through interactive demonstrations of scientific concepts and integration of research products into middle and high-school curricula.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.