Collaborative Proposal: EiR: Understanding Interactions of Gold and Silver Nanoparticles with Proteins to Achieve Optimum Surface Plasmon Effect

许多疾病都是通过蛋白质标记来识别的。使用诸如金和银的金属的纳米尺寸的颗粒具有独特的电子和光学性质，当受到外部提示（诸如与特定蛋白质的相互作用）的影响时，这些性质可以显著改变。发展对纳米颗粒-蛋白质相互作用及其相关光学性质的基本理解对于开发具有高灵敏度和选择性的新型检测设备以检测疾病（例如癌症和阿尔茨海默氏症）至关重要。从这项关于纳米颗粒-蛋白质相互作用的拟议研究中获得的知识将进一步有助于生物医学，材料和能源部门新技术的开发。该项目将霍华德大学和温斯顿-塞勒姆州立大学的研究人员和资源联系起来，为本科生和研究生整合教育和研究培训。该项目将为下一代非裔美国人和其他来自代表性不足群体的学生提供严格的培训机会，他们将从事化学，化学工程，物理和机械工程的职业。从目前和发展中的纳米颗粒-蛋白质相互作用，生物模拟和生物传感器设计的研究结果将被纳入研讨会和课程，以扩大在STEM领域的代表性不足的学生的兴趣和经验。这将促进成功的学术和职业道路。了解金和银纳米粒子与蛋白质相互作用的基本等离子体响应对于分子检测至关重要。这包括了解离散均匀金和银纳米粒子的电子特性和电磁光谱。这也包括理解纳米颗粒与生物化学环境中蛋白质标记物的相互作用。感兴趣的相互作用包括纳米颗粒与蛋白质的物理和化学配位以及来自蛋白质-纳米颗粒相互作用的电磁和等离子体响应。该项目将通过将实验光谱学与多尺度（量子、原子、分子和连续）的计算模拟相结合来实现。该研究旨在阐明不同的因素，包括基于不同类型，形状和表面功能化手段的纳米颗粒的蛋白质包装结构。这些基本的纳米颗粒-蛋白质相互作用将决定电磁和等离子体信号的等离子体效应。微观和宏观层面的模拟将提供有关纳米颗粒和蛋白质的物理相互作用和化学反应的知识，这对于关联纳米颗粒的光学信号与环境响应至关重要。此外，化学修饰的纳米粒子的电子结构，光学光谱和磁性将使用局部表面等离子体共振光谱或表面增强拉曼光谱进行研究。这些实验结果将通过量子模拟进行验证。随后，理论研究将更清楚地解释光谱信号，并导致改进的实验设计的目标传感器。该多学科研究团队由量子和原子模拟、生物纳米界面、蛋白质折叠、实验光学传感器设计和纳米颗粒合成方面的专家组成。该奖项反映了NSF的法定使命，并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，被认为值得支持。

A variety of diseases are identified by protein markers. Nano-sized particles using metals such as gold and silver possess unique electronic and optical properties, which can be significantly altered when effected by an external cue, such as the interaction with a specific protein. Developing a fundamental understanding of nanoparticle-protein interactions and their associated optical properties is critical for the development of novel detection devices with high sensitivity and selectivity for detection of diseases, such as cancer and Alzheimer's. The knowledge obtained from this proposed research on nanoparticle-protein interactions will further assist in the development of novel technologies for the biomedical, materials, and energy sectors. This project connects researchers and resources at Howard University and Winston-Salem State University to integrate education and research training for students at the undergraduate and graduate levels. The project will provide rigorous training opportunities for the next generation of African-American and other students from underrepresented groups pursuing careers in Chemistry, Chemical Engineering, Physics and Mechanical Engineering. Results from the current and developing research on the nanoparticle-protein interactions, bio-simulations and biosensor design will be incorporated into workshops and classes, to expand the interests and experience of under-represented students in the STEM fields. This will promote successful academic and career paths.Understanding the fundamental plasmonic response of gold and silver nanoparticles interacting with proteins is critical for molecular detection. This includes understanding the electronic properties and electromagnetic spectrum of discrete uniform gold and silver nanoparticles. This also includes understanding nanoparticle interactions with protein markers in a biochemical environment. The interactions of interest include physical and chemical coordination of the nanoparticles to the protein and the electromagnetic and plasmonic response from protein-nanoparticle interactions. The project will be achieved by coupling experimental spectroscopy with computational simulations at multiple scales (quantum, atomistic, molecular and continuum). The proposed study aims to elucidate different factors, including proteins' packing structure based on nanoparticles varying in type, shape, and means of surface functionalization. These fundamental nanoparticle-protein interactions will determine the plasmonic effect on electromagnetic and plasmonic signals. Simulations at the microscopic and macroscopic levels will provide knowledge on both the physical interactions and chemical reactions of nanoparticles and proteins, which are crucial for correlating nanoparticles' optic signals following environmental responses. Moreover, chemically modified nanoparticles' electronic structure, optical spectra, and magnetic properties will be studied using local surface plasmon resonance spectrum or surface enhanced Raman spectroscopy. These experimental results will be validated with quantum simulations. Subsequently, theoretical studies will more clearly explain spectrum signals and lead to improved experimental design of the target sensor. The multidisciplinary research team consists of experts in quantum and atomistic simulations, bio-nano interface, protein folding, experimental optical sensor design, and nanoparticle synthesis.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.