Published May 14, 2021
| Version v0.8.5
Dataset
Open
Input data for use cases of TransportTools
Authors/Creators
Description
- Use case I: Disclosing rare transient tunnels and their usage by water molecules in 15 simulations of DhaA dehalogenase
- tunnel data
- water traces data
- configuration file for TransportTools
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Use case II: Understanding the effect of mutations by contrasting simulations of three different variants of LinB dehalogenase
- tunnel data
- water traces data
- molecular dynamics simulations with relevant water molecules only
- configuration file for TransportTools
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Use Case III: Inferring selectivity of transport pathways in LinB86 dehalogenase for a substrate molecule from almost 600 simulations
- tunnel data
- substrate traces data
- configuration file for TransportTools