NSCI Seminar: Molecular Modeling at the Mesoscale

Advances in structural, chemical, and biophysical data acquisition (e.g., protein structures via X-ray crystallography and near atomic cryo-EM, isothermal calorimetry, etc.), coupled with the continued exponential growth in computing power and advances in the underlying algorithms now make the application of computational methods to challenges in biological discovery increasingly possible and, though many challenges remain, increasingly successful. I will discuss how we are developing new capabilities for multiscale dynamic simulations that cross spatial scales from the molecular (angstrom) to cellular ultrastructure (micron), and temporal scales from the picoseconds of macromolecular dynamics to the physiologically important time scales of organelles and cells (milliseconds to seconds). Our efforts are driven by the outstanding and persistent advances in peta- and exa-scale computing and availability of multi-modal biological datasets, as well as by gaps in current abilities to connect across scales where it is already clear that new approaches will result in novel fundamental understanding of biological phenomena.