Input data for use cases of TransportTools

<ul> <li>Use case I: Disclosing rare transient tunnels and their usage by water molecules in 15 simulations of DhaA dehalogenase <ul> <li>tunnel data</li> <li>water traces data</li> <li>configuration file for TransportTools</li> </ul> </li> <li> <p>Use case II: Understanding the effect of mutations by contrasting simulations of three different variants of LinB dehalogenase</p> <ul> <li>tunnel data</li> <li>water traces data</li> <li>molecular dynamics simulations with relevant water molecules only</li> <li>configuration file for TransportTools</li> </ul> </li> <li> <p>Use Case III: Inferring selectivity of transport pathways in LinB86 dehalogenase for a substrate molecule from almost 600 simulations</p> <ul> <li>tunnel data</li> <li>substrate traces data</li> <li>configuration file for TransportTools</li> </ul> </li> </ul>