Water will find its way: transport through narrow tunnels in hydrolases
Carlos Eduardo Sequeiros-Borja, Bartłomiej Surpeta, Aravind Selvaram Thirunavukarasu, Cedrix J. Dongmo Foumthuim, Igor Marchlewski, Jan Brezovský
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.
Journal of Chemical Information and Modeling · Apr 26, 2024Peer-reviewedBioinformatics