Protein Dynamics in Cellular Environments

Advances in structural, chemical, and biophysical data acquisition (e.g., protein structures via X-ray crystallography and near atomic cryoEM, isothermal calorimetry, etc.), coupled with the continued exponential growth in computing power and advances in the underlying algorithms are opening a new era for the simulation of biological systems at the molecular level, and at scales never before reached. In this talk I will discuss evolving efforts related to the simulation of proteins in their native cellular environments, with particular emphasis on multiscale approaches that cross spatial scales from the molecular (angstrom) to cellular ultrastructure (near micron), and temporal scales from the picoseconds of macromolecular dynamics to the physiologically important time scales of organelles and cells (milliseconds to seconds)