Aravind Selvaram Thirunavukarasu

This study investigates how different water models affect water molecule migration through enzyme tunnels, finding that TIP3P allows faster and greater transport compared to OPC and TIP4P-Ew.

This study benchmarks coarse-grained simulation methods for analyzing enzyme transport tunnels, finding they efficiently capture tunnel geometry but vary in replicating all-atom dynamics.

This study investigates water transport through narrow tunnels in three β-hydrolases using molecular dynamics simulations, revealing that sub-angstrom bottlenecks can facilitate transport with increased hydrogen bonding.

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