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

第一部分： 纳米材料是尺寸极小的材料。当纳米材料与生物直接或间接相互作用时，它们就成为生物材料，也可以用作生物传感器，生物成像或治疗剂。了解这种纳米材料与生物分子之间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，将开发新的纳米平台，它们将有能力在工业中的许多有前途的应用进行探索。该项目的成功完成将提供许多迷人的物理化学性质，这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带来令人兴奋的机会。该项目将为克拉克亚特兰大大学和杰克逊州立大学代表性不足的少数民族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。 本项目将在细胞和分子水平上提供对纳米生物界面的更好理解，这对于指导生物医学设备的2D材料的合理设计是非常重要的。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：（一）氧化石墨烯和磷烯的化学功能化二维材料的开发、计算探索和表征;（二）阐明二维材料与DNA/RNA、蛋白质和肽之间纳米生物界面处的多价相互作用; ㈢利用细胞活力和细胞摄取实验，了解二维纳米材料上的冠形成如何改变生物命运; ㈣进行计算建模，以了解二维材料与生物分子的相互作用; ㈤让少数民族学生参与新兴纳米生物技术的高级研究。目前的项目将为代表性不足的少数民族参与者提供机会，通过在新兴的基于二维材料的生物技术研究领域的创新研究和教育，成为下一代材料科学家。该项目的成功执行可能会导致安全的纳米材料的生物纳米技术的发展。该奖项反映了NSF的法定使命，并已被认为是值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估的支持。

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.