Theory and application of polyelectrolyte complexation

聚电解质络合理论与应用

• 批准号: 0852353
• 负责人: Jianzhong Wu
• 金额: $ 32.02万
• 依托单位: University of California-Riverside
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2014-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0852353&HistoricalAwards=false
• 关键词: Theory; application; polyelectrolyte; complexation

0852353WuInteraction between polyelectrolytes and oppositely charged substances results in various self assembled structures commonplace in industrial settings, health care, and biology. While there is a large body of experimental work on polyelectrolyte complexation, much lagged behind is development of a reliable theoretical tool to describe the underlying structure and thermophysical properties. The theoretical predictions are important not only for engineering applications but also for understanding fundamental biological processes that involve association of oppositely charged biomacromolecules. The proposed research seeks to develop predictive models useful for quantifying structure and thermodynamic stability of polyelectrolyte complexes from a molecular perspective. The theoretical models will be validated with results from molecular simulations and well characterized experimental systems. A case study is also proposed to apply the theoretical tools for understanding genome packaging in viral capsids.Intellectual merit: The theoretical techniques to be used in this research are built uponrecent work in the PI's group in development and application of classical density functional theory (DFT). DFT provides a unifying computational tool for describing the microscopic structure and interfacial behavior of complex molecular systems. Preliminary investigations have demonstrated that it is able to capture both the local packaging and long range electrostatic and intra chain correlations essential for a successful description of strongly charged polyelectrolyte systems. The planned research focuses on development of complementary molecular models for investigating the structure and phase transitions of polyelectrolyte complexes. If successful, accomplishments from this work may open new avenues for understanding diverse molecular self assembly processes and thereby will transform industrial design and practice of both synthetic and natural polyelectrolyte systems.Broader impacts: The generic nature of the theoretical techniques proposed in this work promises applications not only to polyelectrolyte systems but also to the broader fields of complex fluids. In particular, development of advanced computational methods may have unusual impacts in fundamental research toward understanding the molecular basis of viral replication cycle that often entails strong interactions of DNA/RNA chains with oppositely charged polypeptides or proteins. Such understanding is essential for identification of potential drug targets for treatment of virus induced contagious diseases and for formulation of efficient gene/biopharmaceuticals health care delivery systems.This project will provide opportunity for young scientists to gain interdisciplinary research experience and motivate their career interests in molecular modeling and engineering. In addition to supporting one senior graduate student toward his/her advanced degree, this project will recruit at least two undergraduate students from the University Honors Program (UHP) by offering research based thesis projects. Based on the introductory materials related to this research, the PI plans to prepare lectures and special seminars to introduce recent developments in viral self assembly and gene delivery. In addition to UHP, the introductory materials will also be used for the university FastStart summer academy program, designed for high-school students who aspire to biomedical and engineering careers

0852353 Wu聚电解质和带相反电荷的物质之间的相互作用产生了工业环境、医疗保健和生物学中常见的各种自组装结构。虽然有大量的实验工作，在络合物的基础结构和热物理性质的可靠的理论工具的发展远远落后。理论预测不仅对工程应用很重要，而且对理解涉及带相反电荷的生物大分子缔合的基本生物过程也很重要。拟议的研究旨在开发预测模型，用于从分子的角度定量结构和热力学稳定性的双金属络合物。理论模型将与分子模拟和表征良好的实验系统的结果进行验证。一个案例研究也提出了适用于理解基因组包装在病毒capsids.Intellectual优点的理论工具：在这项研究中使用的理论技术是建立uponrecent工作在PI的小组在开发和应用经典的密度泛函理论（DFT）。密度泛函理论为描述复杂分子体系的微观结构和界面行为提供了统一的计算工具。初步的调查表明，它是能够捕获本地包装和远程静电和链内的相关性，成功地描述了强带电的双金属系统。计划中的研究重点是开发互补的分子模型，用于研究双金属络合物的结构和相变。如果成功的话，这项工作的成就可能会开辟新的途径，了解不同的分子自组装过程，从而将改变工业设计和实践的合成和天然的合成系统。更广泛的影响：在这项工作中提出的理论技术的一般性质的承诺，不仅适用于合成系统，但也更广泛的领域的复杂流体。特别是，先进的计算方法的发展可能会在基础研究中产生不寻常的影响，以了解病毒复制周期的分子基础，这往往需要DNA/RNA链与带相反电荷的多肽或蛋白质的强烈相互作用。本项目将为青年科学家提供机会，让他们获得跨学科的研究经验，并激发他们对分子建模和工程的职业兴趣。除了支持一名高年级研究生攻读高级学位外，该项目还将通过提供基于研究的论文项目，从大学荣誉课程（UHP）中招募至少两名本科生。基于与本研究相关的介绍材料，PI计划准备讲座和专题研讨会，介绍病毒自组装和基因递送的最新进展。除了UHP之外，介绍材料还将用于大学FastStart暑期学院计划，该计划是为渴望生物医学和工程职业的高中生设计的