Datensatz: Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch
Lade...
Datum der Erstveröffentlichung
2024
Autor:innen
Repositorium der Erstveröffentlichung
KonDATA
Version des Datensatzes
DOI (Link zu den Daten)
Link zur Lizenz
Angaben zur Forschungsförderung
Deutsche Forschungsgemeinschaft (DFG): 35/1134-1 FUGG
Projekt
Sammlungen
Core Facility der Universität Konstanz
Bewerten Sie die FAIRness der Forschungsdaten
Titel in einer weiteren Sprache
Publikationsstatus
Published
Zusammenfassung
The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning (ML) algorithms and contains the following directories and data: 1. simulation_data: Molecular Dynamics (MD) simulation trajectory data to replicate the analysis presented in the associated publication. 2. processed_data: Python code, a Python coding environment file, and a processed data file to replicate the dimensionality reduction and clustering workflow used in the associated publication. 3. sim_prep_example: Setup data and force field files to replicate the corresponding MD simulation data. See the README file for a more detailed description of content and technical instructions for this dataset.
Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
540 Chemie
Schlagwörter
Chemistry, RNA, Riboswitch, Guanidinium, MD Simulation, Molecular Dynamics, Ligand Binding, in vivo study, Machine Learning, Clustering, Dimensionality Reduction
Zitieren
ISO 690
STEUER, Jakob, 2024. Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II RiboswitchBibTex
RDF
<rdf:RDF
xmlns:dcterms="http://purl.org/dc/terms/"
xmlns:dc="http://purl.org/dc/elements/1.1/"
xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
xmlns:bibo="http://purl.org/ontology/bibo/"
xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
xmlns:foaf="http://xmlns.com/foaf/0.1/"
xmlns:void="http://rdfs.org/ns/void#"
xmlns:xsd="http://www.w3.org/2001/XMLSchema#" >
<rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/72535">
<dc:contributor>Böttcher, Thomas</dc:contributor>
<dcterms:title>Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch</dcterms:title>
<dcterms:issued>2024</dcterms:issued>
<foaf:homepage rdf:resource="http://localhost:8080/"/>
<dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/71913"/>
<dc:contributor>Peter, Christine</dc:contributor>
<dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-03-03T10:51:20Z</dc:date>
<void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
<bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/72535"/>
<dc:contributor>Steuer, Jakob</dc:contributor>
<dc:contributor>Eble, Franziska</dc:contributor>
<dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/71913"/>
<dc:contributor>Rütschlin, Sina</dc:contributor>
<dc:creator>Steuer, Jakob</dc:creator>
<dc:contributor>Sinn, Malte</dc:contributor>
<dc:contributor>Hartig, Jörg S.</dc:contributor>
<dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
<dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-03-03T10:51:20Z</dcterms:available>
<dcterms:abstract>The underlying study focused on ligand binding of bivalent ligands to the guanidine-II riboswitch. The dataset was generated using MD simulations and Machine Learning (ML) algorithms and contains the following directories and data: 1. simulation_data: Molecular Dynamics (MD) simulation trajectory data to replicate the analysis presented in the associated publication. 2. processed_data: Python code, a Python coding environment file, and a processed data file to replicate the dimensionality reduction and clustering workflow used in the associated publication. 3. sim_prep_example: Setup data and force field files to replicate the corresponding MD simulation data. See the README file for a more detailed description of content and technical instructions for this dataset.</dcterms:abstract>
<dc:language>eng</dc:language>
<dcterms:rights rdf:resource="https://creativecommons.org/licenses/by/4.0/legalcode"/>
<dcterms:created rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2024-08-28T13:04:32.000Z</dcterms:created>
</rdf:Description>
</rdf:RDF>
