CAREER: Multiscale Simulations of Iron Oxide Nanoparticle-Protein Electron Transfer

职业：氧化铁纳米粒子-蛋白质电子转移的多尺度模拟

• 批准号: 2400531
• 负责人: Tao Wei
• 金额: $ 55万
• 依托单位: University of South Carolina at Columbia
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-10-01 至 2025-09-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2400531&HistoricalAwards=false
• 关键词: CAREER; Multiscale; Simulations; Iron; Oxide

Metal oxide nanoparticles coupled with metal-reducing bacteria can generate reaction processes for applications in bio-remediation of contaminated soil and water. The challenge is to increase the currently low efficiency of these reactions, which critically depend on how nanoparticles interact with the outer membrane proteins. This CAREER project will investigate iron oxide nanoparticle-protein electron transfer reaction for the purpose of developing more efficient technologies for environmental applications. The knowledge obtained from this project is also highly desirable and applicable to technology development in bioenergy, biocompatible materials and biosensors. This research will greatly impact the scientific exploration in many disciplines, including chemical and biomedical engineering, material science, chemistry and biology. Through targeted efforts that integrate research and education, this project will provide cutting-edge research opportunities to promote STEM education for undergraduate and graduate students, particularly those from underrepresented communities, and will offer education activities to broaden STEM experiences for K-12 teachers and students as well as for the general public.The overall research goal of this project is to elucidate the mechanism of iron oxide nanoparticle-protein electron transfer and redox, which is greatly needed for environmental applications utilizing coupled iron oxide nanoparticle-dissimilatory metal-reducing bacteria. Due to the lack of a proper simulation approach and parameters for nano-bio systems, there are few synergistic theoretical studies in this area. To tackle computational challenges at multiscale levels, involving protein conformation changes, chemical reactions and electron transfer, this project will incorporate multiscale simulations at the quantum, atomistic and molecular levels, complemented by experiments of cyclic voltammogram and linear and nonlinear vibrational spectroscopies as well as virtual visualization. Simulation parameters of electron transfer and nanoparticle-protein interactions and reactions will be developed based on theory and quantum computations. The underlying mechanism of the abiotic-biotic interfacial electron transfer and the associated molecular details of nanoparticle-protein's physical interactions and chemical reactions at multiscales will be investigated. The effects of lipopolysaccharide, phospholipids, outer membrane and properties of nanoparticles on protein interfacial behavior and the interfacial electron transfer will be studied. The simulation results of nanoparticle properties, protein secondary structure, orientation on nanoparticle surfaces and electron transfer properties will be verified by experimental measurements. Simulations will also help interpret experimental cyclic voltammogram signals and linear and nonlinear vibrational spectra. This work will provide valuable insights into physics and chemistry regarding nano-bio interfacial phenomena and will promote the development of efficient bio-nano technologies. The educational goal of this project is to enhance STEM education for underrepresented minority students at university and K-12 levels by providing world-class engineering education and research opportunities. The research activities and results of this project will be incorporated into new courses and student research opportunities to recruit and retain minority students in STEM fields. This project will also offer STEM teacher workshops, introduce high school students to research projects, and promote the scientific literacy of the general public.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.

金属氧化物纳米颗粒与金属还原菌的耦合可以产生用于污染土壤和水的生物修复的反应过程。挑战在于提高这些反应目前的低效率，这主要取决于纳米颗粒如何与外膜蛋白相互作用。这个CAREER项目将研究氧化铁纳米颗粒-蛋白质电子转移反应，以开发更有效的环境应用技术。从这个项目中获得的知识也是非常可取的，适用于生物能源，生物相容性材料和生物传感器的技术开发。这项研究将极大地影响许多学科的科学探索，包括化学和生物医学工程，材料科学，化学和生物学。通过整合研究和教育的有针对性的努力，该项目将提供尖端的研究机会，以促进本科生和研究生的STEM教育，特别是那些来自代表性不足的社区，并将提供教育活动，以扩大K-本计画的总体研究目标为阐明氧化铁奈米粒子的作用机制，蛋白质电子转移和氧化还原，这对于利用耦合的氧化铁纳米颗粒-异化金属还原细菌的环境应用是非常需要的。由于缺乏一个合适的模拟方法和参数的纳米生物系统，有在这方面的协同理论研究很少。为了解决多尺度水平的计算挑战，包括蛋白质构象变化，化学反应和电子转移，该项目将在量子，原子和分子水平上进行多尺度模拟，并辅以循环伏安图和线性和非线性振动光谱实验以及虚拟可视化。电子转移和纳米粒子-蛋白质相互作用和反应的模拟参数将根据理论和量子计算开发。生物-非生物界面电子转移的基本机制和相关的分子细节的纳米粒子-蛋白质的物理相互作用和化学反应在多尺度将被研究。研究了脂多糖、磷脂、外膜和纳米粒子性质对蛋白质界面行为和界面电子传递的影响。纳米粒子的性质，蛋白质二级结构，纳米粒子表面的取向和电子转移特性的模拟结果将通过实验测量进行验证。模拟也将有助于解释实验循环伏安信号和线性和非线性振动光谱。这项工作将提供有价值的见解，物理和化学有关的纳米生物界面现象，并将促进有效的生物纳米技术的发展。该项目的教育目标是通过提供世界一流的工程教育和研究机会，加强在大学和K-12水平上代表性不足的少数民族学生的STEM教育。该项目的研究活动和成果将被纳入新课程和学生研究机会，以招募和留住STEM领域的少数民族学生。该项目还将提供STEM教师研讨会，向高中生介绍研究项目，并促进公众的科学素养。该奖项反映了NSF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。