Bartłomiej Surpeta

The paper improves the binding efficiency and interaction stability of thermophilic cohesin-dockerin pairs on bacterial cell surfaces using computational and experimental methods.

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 uses Gaussian accelerated MD simulations to improve tunnel sampling in enzymes, revealing new transient tunnels and their functional relevance.

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.