  Posttranslational modifications (PTMs) are an integral component to how cells
respond to perturbation. While experimental advances have enabled improved PTM
identification capabilities, the same throughput for characterizing how
structural changes caused by PTMs equate to altered physiological function has
not been maintained. In this Perspective, we cover the history of computational
modeling and molecular dynamics simulations which have characterized the
structural implications of PTMs. We distinguish results from different
molecular dynamics studies based upon the timescales simulated and analysis
approaches used for PTM characterization. Lastly, we offer insights into how
opportunities for modern research efforts on in silico PTM characterization may
proceed given current state-of-the-art computing capabilities and
methodological advancements.
