Viruses take advantage of host cell machinery to create new viral particles that package, prepare, and release genetic material for proliferation. While an understanding of these highly dynamical processes has clear biomedical implications, molecular details have been difficult to resolve through conventional experiments. Instead, we naturally turn toward molecular dynamics simulations. However, the large number of involved constituents, which interact over large length- and time-scales, preclude the use of atomistic simulations. Our strategy is to systematically develop coarse-grained (CG) molecular models that retain essential biomolecular behavior (e.g., for proteins and lipids) with reduced atomic detail. These models provide a computational lens into biophysical dynamics that would otherwise be difficult or impossible to study. With the aid of the Blue Waters computing platform, and in collaboration with experimental scientists, we present our most recent uses of high-fidelity CG models to investigate HIV-1 and influenza morphogenesis.

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