Published November 3, 2021 | Version v0.9.0
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Input data for use cases of TransportTools

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

  • 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

  • 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

Files

Files (1.2 GB)

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md5:09dca69cfcc5a36358d3e00f6e01fedb
319.8 MB Download
md5:a24efe1a5bbc90d8c36475b0e2b5027a
840.9 MB Download
md5:655354dc79f588886d2edf8c619b8deb
68.0 MB Download