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

第一部分：非技术概述纳米材料是极小尺寸的材料。当纳米材料直接或间接地与生物相互作用时，以及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。了解这种纳米材料与生物分子界面上的相互作用对于一些潜在的应用是非常重要的。目前的项目将开发新型的二维(2D)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实现。预期的结果是，新型纳米平台将被开发出来，它们将有能力在工业上探索许多有前途的应用。该项目的成功完成将为未来基于二维纳米材料的生物传感、生物成像和治疗应用提供许多令人兴奋的物理化学特性。该项目将为克拉克亚特兰大大学和杰克逊州立大学未被充分代表的少数族裔本科生和研究生提供极好的研究和教育机会。目前的项目将在重要的计算和新兴的新材料设计领域增加熟练的劳动力，重点是加强和促进代表不足的群体的多样性。第2部分：技术总结该项目将在细胞和分子水平上提供对纳米生物界面的更好了解，这对指导生物医学装置的2D材料的合理设计极其重要。拟议的研究将解决关于生物系统的异质性如何影响纳米生物相互作用的动力学的基本新问题。该项目的研究和教育活动包括：(I)开发、计算探索和表征氧化石墨烯和磷烯的化学功能化2D材料；(Ii)阐明2D材料与DNA/RNA、蛋白质和多肽之间的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2D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2D材料与生物分子的相互作用；以及(V)吸引少数族裔学生参与新兴纳米生物技术的高级研究。目前的项目将通过在新兴的基于2D材料的生物技术研究领域的创新研究和教育，为代表不足的少数群体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导致用于生物纳米技术的安全纳米材料的开发。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势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.