Supplementary information: How robust is the ligand binding transition state?
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We have used the REVO weighted ensemble approach followed by Markov state models to identify the ligand unbinding transition states for five ligands unbinding from the enzyme soluble epoxide hydrolase (sEH). This repo provides the <em><strong>counts matrices, properties and state (cluster) labels</strong></em> of the markov state models. The counts matrices can be converted to conformation space networks using CSNAnalysis software (https://github.com/ADicksonLab/CSNAnalysis). The <em><strong>networks</strong></em> are also provided in the gexf formatted files to be visualized in gephi (https://github.com/gephi/gephi).
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Zenodo创建时间：
2023-08-16
