(3cu) Multiscale Modeling of Biophysical and Biochemical Aspects of Viral Life Cycles

Understanding viral life cycles is essential for the development of antiviral therapies, but also for the development of nanotechnologies based upon viral capsids and protein cages.  My current and previous research have laid a foundation for understanding key components of viral systems (single viral proteins, virus capsids, membranes), but moving forward I want to integrate these components into a more holistic understanding of viral processes. I am interested in determining material properties of biological systems and understanding how these properties affect the phase and shape behavior of the system.  As well as studying the coarse properties of these systems, I also want to understand the specific (local) interactions that play a crucial role in imparting bulk characteristics to the system. Identification of these “key” interactions can lead to testable hypotheses (i.e. mutagenic studies) about the significance of the identified interactions.  This information can lead to targeted therapies, design principles and control mechanisms (i.e. pH triggered uncoating) for nanotechnologies. In this presentation I shall cover results related to membrane and virus material properties, viral protein structural predictions, protein-protein interaction predictions and free energy calculations on transition pathways.  Taken individually, these different studies each probe an important aspect of viral systems and many of the methods employed extended across multiple spatial and temporal scales.  Taken as a whole, these different components and methodologies provide a multiscale approach for studying the complex processes associated with viral life cycles.