A one-day virtual workshop on “Frontiers of MD simulation in Materials Science and Biophysics” is planned by the IPM School of Nano Science to provide an active and instructive environment to exchange ideas among researchers who work on molecular dynamics (MD) simulations. The workshop is aimed at graduate students, postdoctoral and senior researchers from diverse backgrounds namely condensed matter physics, materials science, mechanical engineering, biophysics, computational chemistry, and polymer science. It will cover numerous areas of MD-based numerical simulations with topics like long-time MD simulations, coarse-grained modeling, and simulation of polymer chains, bulk metallic glasses, and granular materials.