This action funds an NSF Postdoctoral Research Fellowship for FY 2009. The fellowship supports a research and training plan entitled "Structure, Dynamics and Mechanics of Viral Proteins: A Multiscale Computational Study" for Eric May. The host institution for this research is the University of Michigan, and the sponsoring scientist is Charles Brooks III.
The structures and mechanical properties of viral capsids are of extreme importance to the fields of nanobiology, material science, and structural biology. Experimental approaches to studying viruses are limited by resolution, and previous computational modeling studies cannot distinguish interactions at the atomic level. Therefore, the specific atomic-level mechanisms that cause viral capsids to change shape, respond to stress, lose elasticity, and/or fail are poorly understood. This research bridges the gap between the current approaches and the desired level of understanding, that is, atomic-level resolution of structural transition mechanisms, accurate measurement of elastic properties, and in-depth understanding of stress-strain behavior. Research to predict the structures of viral capsid and other viral proteins is being conducted to compliment the mechanical studies. Molecular dynamics simulations, normal mode analysis, homology modeling, structural refinement protocols, pathway sampling methods and other computational techniques are being used.
Several nanotechnology applications may result from this work, e.g. delivery of genes or drugs in viral capsids, as well as the intrinsic importance of atomic-level understanding of the maturation pathway of viral capsid formation and its in vitro dependence on pH. Training goals include the development of computational modeling skills and techniques. Broader impacts include mentoring undergraduate students and development of a graduate level course on molecular simulation and theory based on the advanced techniques and theory used in this research. Research results are being made available to the scientific community through publication and online sources.
