Special Seminar: Making sense of molecular dynamics trajectories in the exascale era

Molecular dynamics (MD) simulations are pivotal for exploring diverse molecular systems and processes, with applications spanning materials science, biology and medicine. As the scale and complexity of MD simulations grow, traditional analysis methods that rely heavily on chemical or physical intuition become less effective. In this talk, I will introduce some of the challenges encountered in analyzing large and complex biomolecular simulations and present our approach for feature space compression along with a novel clustering algorithm. These advancements are designed to enhance the analysis of MD trajectories, providing deeper insights and more robust interpretations.