(702i) Polyelectrolytes In Viral Capsids: Predictions From the Density Functional Theory

The study of virus packaging has drawn extensive attraction among biologists and engineers due to its strong relevance to many biological processes such as virus replication and gene delivery. Despite rapid theoretical and experimental advances in recent years, the properties of nucleic acids in packaged virus remain poorly understood. By using coarse-grained molecular models, we intend to address some key questions pertinent to viral packaging processes. For example, what is the conformation of viral genome under confinement? What are the driving forces of viral packaging? We will discuss predictions from the density functional theory based on flexible and semi-flexible polyelectrolyte confined in spherical cavities. The theoretical predictions will be calibrated with Monte Carlo simulation data for both biomacromolecules and small ions. The good agreement with computer simulation allows us to study the structural and thermodynamic properties of real virus packaging and gene delivery.