The Ahn Lab aims to investigate important biological systems and phenomena on an atomistic scale using molecular dynamics (MD) simulations and develop enhanced sampling methods for MD simulations. Specifically, we look at various systems, from proteins to nanocrystals, using the weighted ensemble (WE) method to sample atomistic pathways and mechanisms efficiently. We also develop methods for WE to make it state-of-the-art, focusing on kinetic sampling. 

Call for papers on Computational and Mathematical Biophysics special issue on enhanced sampling methods for molecular dynamics simulations