Excellence in Research: Collaborative Research: Computational Modeling and Experimental Investigation on Multivalent Interaction at Nano-Bio Interface for 2D Materials

纳米材料是一种尺寸极小的材料。当纳米材料直接或间接地与生物相互作用时，当它们被用作生物传感器、生物成像或治疗剂时，纳米材料就成为生物材料。了解这些纳米材料和生物分子界面上发生的相互作用对于一些潜在的应用非常重要。目前的项目将开发新的二维纳米材料，并研究它们与生物分子的物理和化学相互作用。这将通过耦合计算模拟和实验研究来完成。预期的结果是，新的纳米平台将被开发出来，它们将有能力被探索用于许多有前途的工业应用。该项目的成功完成将提供许多迷人的物理化学特性，为未来二维纳米材料的生物传感、生物成像和治疗应用带来令人兴奋的机会。该项目将为来自克拉克亚特兰大大学和杰克逊州立大学的少数族裔本科生和研究生提供优秀的研究和教育机会。目前的项目将增加计算和新兴新材料设计等重要领域的熟练劳动力，重点是加强和促进代表性不足群体的多样性。该项目将在细胞和分子水平上更好地理解纳米生物界面，这对指导生物医学设备二维材料的合理设计至关重要。提出的研究将解决重要的新问题，即生物系统的异质性如何影响纳米生物相互作用的动力学。该项目的研究和教育活动包括：(i)氧化石墨烯和磷烯化学功能化二维材料的开发、计算探索和表征；（ii）阐明二维材料与DNA/RNA、蛋白质和多肽之间纳米生物界面上的多价相互作用；（iii）利用细胞活力和细胞摄取实验，了解二维纳米材料上的电晕形成如何改变生物命运；（iv）进行计算建模，以了解二维材料与生物分子的相互作用；（五）让少数民族学生参与新兴纳米生物技术的先进研究。目前的项目将通过新兴的二维材料生物技术研究领域的创新研究和教育，为未被充分代表的少数民族参与者提供成为下一代材料科学家的机会。该项目的成功实施可能会导致用于生物纳米技术的安全纳米材料的发展。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。

PART 1: NON-TECHNICAL SUMMARY Nano-materials are extremely small sized materials. Nano-materials become biomaterials when they directly or indirectly interact with living things, and also when they are used as biosensors, bioimaging or therapeutic agents. Understanding the interactions occurring at the interface of such nano-materials and biological molecules is very important for several potential applicatons. The current project will develop novel, two-dimensional (2D) nano-materials and examine their physical and chemical interactions with biomolecules. This will be accomplished by coupling computational simulations and experimental investigations. The expected outcome is that novel nano-platforms will be developed, and they will have capability to be explored for numerous promising applications in industry. Successful completion of this project will offer many fascinating physicochemical properties that will generate exciting opportunities for future two-dimensional nanomaterials-based biosensing, bioimaging, and therapeutic applications. The project will provide excellent research and education opportunities for underrepresented minority undergraduate and graduate students from Clark Atlanta University and Jackson State University. The current project will increase the skilled workforce in the important fields of computation and emerging novel material design, with an emphasis on enhancing and promoting diversity from underrepresented groups.PART 2: TECHNICAL SUMMARYThe project will provide a better understanding of the nano-bio interface at the cellular and molecular levels, which is extremely important to guide the rational design of 2D material for biomedical devices. The proposed research will address essential new questions on how the heterogeneous nature of the biological system influences the dynamics of nano-bio interactions. The research and educational activities of this project include: (i) Development, computational exploration, and characterization of chemically functionalized 2D materials of graphene oxide and phosphorene; (ii) Elucidation of the multivalent interactions at nano-bio interfaces between 2D materials with DNA/RNA, proteins, and peptides; (iii) Understanding how corona formation on 2D nano-material changes the biological fate, using cell viability and cellular uptake experiment; (iv) Performing computational modeling to understand the interactions of 2D materials with biomolecules; and (v) Engaging minority students in advanced research on emerging nano-bio technologies. The current project will provide opportunities for underrepresented minority participants to become next generation materials scientists through innovative research and education in emerging 2D material-based biotechnology research areas. The successful execution of this project may lead to the development of safe nano-materials for bio-nano technologies.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.