Surl-Hee (Shirley) Ahn

Molecular dynamics, simulations, multiscale modeling, enhanced sampling methods

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, they look at various systems, from proteins to nanocrystals, using the weighted ensemble (WE) method to sample atomistic pathways and mechanisms efficiently. They also develop methods for WE to make it state-of-the-art, focusing on kinetic sampling. Moreover, the group works on computer-aided drug discovery or virtual screening for tuberculosis and other diseases that direly need better or new drugs and treatments.