Pratyush Tiwary

Achieving Reversible Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE

This paper extends the RAVE method to simulate reversible protein-ligand unbinding with high accuracy and efficiency using deep learning and molecular dynamics.

Molecular determinants and bottlenecks in the unbinding dynamics of biotin-streptavidin

This study investigates the unbinding dynamics of dimeric biotin-streptavidin and identifies bond stretching as the bottleneck, using enhanced sampling methods.