Session

DescriptionMolecular dynamics (MD) simulations are a tool used frequently in the life sciences to study processes of interest at very high resolution (from atomistic to mesoscopic). Because the experimental characterization of many of the phenomena of interest usually lacks spatial and/or temporal resolution, computer simulations are, in principle, an attractive complement to experiment. One challenge in studying these systems with computational models is that the time scales of the processes of interest are large and heterogeneous, ranging from picoseconds to seconds or longer.
This minisymposium will bring together different perspectives on how to address this overarching challenge. Because MD simulations tend to be limited by basic latency issues, rather than by the total amount of computing power available, no universal solutions are currently on the horizon. The session will feature talks from experts on pushing the boundaries by hardware/software co-design, by sacrificing some spatiotemporal resolution (coarse-graining), by modifying directly the computational models to optimize dynamical properties, and by using parallel (swarm-like) sampling methodologies coupled with dedicated data analysis tools.