Theory and application of polyelectrolyte complexation

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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