Carlos Eduardo Sequeiros-Borja

The paper introduces geometry-based descriptors to predict enzyme-substrate interactions with high accuracy and interpretability, outperforming existing machine learning methods with minimal training data.

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.