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ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2023
License: CC BY
Data sources: ZENODO
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ZENODO
Dataset . 2023
License: CC BY
Data sources: Datacite
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Supplementary information: How robust is the ligand binding transition state?

Authors: Bose, Samik; Dickson, Alex;

Supplementary information: How robust is the ligand binding transition state?

Abstract

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 counts matrices, properties and state (cluster) labels of the markov state models. The counts matrices can be converted to conformation space networks using CSNAnalysis software (https://github.com/ADicksonLab/CSNAnalysis). The networks are also provided in the gexf formatted files to be visualized in gephi (https://github.com/gephi/gephi).

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Keywords

Conformation space networks, Markov state model, Ligand unbinding, Transition state ensemble, WEPY, Weighted ensemble

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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