Collaborative Research: Transport and Separation through Virus-Structured Nanoporous Membranes

麦卡锡/马鲁1264949/1264958拟议的合作研究的目标是使用结合分子分析和模拟以及直接实验表征的综合研究方法来研究通过烟草花叶病毒蛋白质通道的运输和分离现象。烟草花叶病毒是一种坚硬的中空杆状植物病毒，中央有一个直径4 nm的孔，由包裹在单链RNA上的2130个螺旋外壳蛋白定义。它是一种非常稳定的生物分子，可以承受高达60摄氏度的温度和2到11的pH范围。中心孔的表面带负电荷，使其具有离子排斥的吸引力。TMV的外表面经过基因改造，便于在各种材料上进行近垂直组装和金属化。这一特征提供了一种使用大规模工业相关制造方案来开发病毒结构膜的机制。由于其稳定性、结构、表面电荷和可制造性，TMV有可能改变生物和化学分离的膜制造。这一合作研究项目将把一个PI(Maroo)在分子动力学模拟和数值建模方面的专业知识与第二个PI(McCarthy)在TMV生物模板和纳米制造方面的专业知识结合在一起。该项目将集中于以下数值和实验研究：(1)TMV中心孔表面性质的确定，(2)重叠电子双分子层的数值模拟和分子模拟，(3)TMV中心孔传输和离子排斥的分子动力学模拟，(4)利用TMV自组装制备病毒结构的纳米孔膜，(5)TMV膜传输现象的实验表征，以及(6)TMV分离的实验表征，包括尺寸和离子排斥。这两个组分(数值和实验)的协同作用将使人们对TMV的传输和分离有一个全面的了解，并展示TMV结构膜在水过滤和化学和生物分离方面的潜力。在纳米工程系统中利用生物构建块的优势包括低成本、结构多功能性、固有的自组装特性以及通过遗传修饰和环境控制来调整结构的能力。在这项工作中获得的知识基础将成为生物衍生膜分离和纳米制造领域未来发展的催化剂。更广泛的影响。这项工作将建立在国际和平研究所现有的参与国家科学基金会资助的关于NAE重大挑战的GK-12项目(专注于海水淡化)和锡拉丘兹大学的项目参与的基础上，国际和平研究所为K-12女性学生举办关于现代工程解决方案的研讨会。外展将延伸到大学预科学生，特别是那些来自费城和锡拉丘兹地区代表性不足的群体的学生，并将重点放在通过综合研究-教育倡议让本科生、女性和少数族裔接触多学科研究。德雷克塞尔大学和锡拉丘兹大学的本科生将被招募，以获得研究机会，并参加拟议工作中由私人投资机构开发的关于通过蛋白质通道进行纳米尺度运输的讲习班。

McCarthy/Maroo 1264949 / 1264958The objective of the proposed collaborative research is to investigate transport and separation phenomena through the protein channel of the tobacco mosaic virus (TMV) using an integrated research methodology combining molecular analysis and simulations along with direct experimental characterization. The TMV is a rigid, hollow, rod-shaped plant virus with a 4-nm diameter central pore defined by 2130 helical coat proteins wrapped around a single strand of RNA. It is an extremely stable bio-molecule, withstanding temperatures of up to 60 degrees C and a pH range of 2 to 11. The surface of the central pore is negatively charged, making it attractive for ion exclusion. The outer surface of the TMV has been genetically modified to facilitate near-vertical assembly and metallization onto various materials. This feature provides a mechanism to develop virus-structured membranes using large-scale industrially relevant manufacturing schemes. Due to its stability, structure, surface charge, and manufacturability, the TMV can potentially transform membrane manufacture for biological and chemical separations. This collaborative research project will bring together the expertise of one PI (Maroo) in molecular dynamics simulations and numerical modeling with a second PI (McCarthy) in TMV biotemplating and nanoscale fabrication. The project will focus on the following numerical and experimental investigations: (1) Determination of the surfaces properties of the TMV central pore, (2) Numerical and molecular modeling of overlapping electric double layers, (3) Molecular dynamics simulations of transport and ionic exclusion through the TMV central pore, (4) Fabrication of virus-structured nanoporous membranes using the self-assembly of the TMV, (5) Experimental characterization of transport phenomena through the TMV membranes, and (6) Experimental characterization of separation through the TMV including size and ionic exclusion. The synergy of these two components (numerical and experimental) will result in a comprehensive understanding of transport and separation through the TMV and demonstrate the potential of TMV-structured membranes for water filtration and chemical and biological separations. The advantages of utilizing biological building blocks in nano-engineered systems include low cost, structural versatility, inherent self-assembly properties, and the ability to tune structure through genetic modifications and environmental control. The knowledge base gained in this work will act as a catalyst for future development in the field of separations and the nanomanufacturing of bio-derived membranes. Broader Impacts. This work will build on the PI's existing participation in Drexel's NSF-funded GK-12 program on the NAE's Grand Challenges (focusing on water desalination) and Syracuse University's Project Engage where the PI holds workshops on modern engineering solutions for K-12 female students. Outreach will extend to pre-college students, particularly those from underrepresented groups in the Philadelphia metropolitan and Syracuse areas and will focus on exposing undergraduates, women, and minorities to multidisciplinary research through integrated research-education initiatives. Undergraduate students at both Drexel and Syracuse will be recruited for research opportunities and participation in the Workshops on Nanoscale Transport through Protein Channels developed by the PIs in the proposed work.