Dheeraj Kumar Sarkar

This study shows that pneumolysin, a bacterial toxin, can damage target cell membranes through vesicle fusion rather than pore formation.

This study uses deep learning and molecular dynamics to show how a single methylation change in Glycocin F drastically reduces its activity by altering its structural dynamics.

The paper integrates prior knowledge into initial seeds for adaptive sampling simulations to better model ligand transport in enzymes with buried active sites, improving consistency and predictive accuracy.

TransportTools enables efficient analysis of ligand transport pathways through voids in biomolecules using high-throughput molecular dynamics data.