Input data for use cases of TransportTools
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下载链接：
https://zenodo.org/record/4762635
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资源简介：
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
创建时间：
2021-11-04
