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

本合作研究的目的是利用分子分析、模拟和直接实验表征相结合的综合研究方法，研究烟草花叶病毒（TMV）在蛋白质通道中的转运和分离现象。TMV是一种刚性的空心棒状植物病毒，其中心孔直径为4纳米，由2130个螺旋状外壳蛋白包裹在单链RNA上。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的外表面经过基因修饰，以方便近垂直组装和金属化到各种材料上。这一特性提供了一种利用大规模工业相关制造方案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。这个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另一个PI （McCarthy）在TMV生物模板和纳米级制造方面的专业知识结合起来。该项目将侧重于以下数值和实验研究：(1)确定TMV中心孔的表面性质；(2)重叠双电层的数值和分子模拟；(3)TMV中心孔的输运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膜输运现象的实验表征；(6) TMV分离的实验表征，包括粒径和离子排斥度。这两个组成部分（数值和实验）的协同作用将导致对通过TMV的运输和分离的全面理解，并展示TMV结构膜在水过滤和化学和生物分离方面的潜力。在纳米工程系统中使用生物构建块的优点包括低成本、结构通用性、固有的自组装特性以及通过基因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分离领域和生物衍生膜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PI参与Drexel的nsf资助的GK-12 NAE大挑战项目（专注于海水淡化）和Syracuse大学的Project Engage的基础上，PI为K-12女学生举办现代工程解决方案研讨会。外展将扩展到大学预科学生，特别是那些来自费城大都会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计划让本科生、女性和少数民族接触多学科研究。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，并参与由pi在拟议的工作中开发的通过蛋白质通道的纳米级运输研讨会。

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.