Molecular Dynamics Simulation of MC-congeners in complex with PPP1 - Replicate 3

Kurzanzeige
creativework.versionVersion 1.0
dc.contributor.authorJaeger-Honz, Sabrina
dc.contributor.authorNitschke, Jahn
dc.contributor.authorAltaner, Stefan
dc.contributor.authorKlein, Karsten
dc.contributor.authorDietrich, Daniel R.
dc.contributor.authorSchreiber, Falk
dc.date.accessioned2025-07-11T09:22:58Z
dc.date.available2025-07-11T09:22:58Z
dc.date.created2021-06-24T13:57:04Z
dc.date.issued2021
dc.description.abstractThis data sets contains Molecular Dynamics (MD) Simulation files and analysis. Microcystin (MC) congeners were simulated in solvent (water) and in complex with protein phosphatase 1 (PPP1). MD Simulation was repeated for three times. This data is replicate 3 and related data sets are available. Please cite the original publication when using all or part of the data: S. Jaeger-Honz, J. Nitschke, S. Altaner, K. Klein, D. R. Dietrich, F. Schreiber: Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation. Chemico-Biological Interactions, 2021
dc.description.versionpublisheddeu
dc.identifier.doi10.5281/zenodo.5017850
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/73909
dc.language.isoeng
dc.rightsCreative Commons Attribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/legalcode
dc.subject.ddc570
dc.titleMolecular Dynamics Simulation of MC-congeners in complex with PPP1 - Replicate 3eng
dspace.entity.typeDataset
kops.citation.bibtex
kops.citation.iso690JAEGER-HONZ,  Sabrina,  Jahn NITSCHKE,  Stefan ALTANER,  Karsten KLEIN,  Daniel R. DIETRICH,  Falk SCHREIBER, 2021. Molecular Dynamics Simulation of MC-congeners in complex with PPP1 - Replicate 3deu
kops.citation.iso690JAEGER-HONZ,  Sabrina,  Jahn NITSCHKE,  Stefan ALTANER,  Karsten KLEIN,  Daniel R. DIETRICH,  Falk SCHREIBER, 2021. Molecular Dynamics Simulation of MC-congeners in complex with PPP1 - Replicate 3eng
kops.citation.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/123456789/73909">
    <dcterms:title>Molecular Dynamics Simulation of MC-congeners in complex with PPP1 - Replicate 3</dcterms:title>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dcterms:abstract>This data sets contains Molecular Dynamics (MD) Simulation files and analysis. Microcystin (MC) congeners were simulated in solvent (water) and in complex with protein phosphatase 1 (PPP1). MD Simulation was repeated for three times. This data is replicate 3 and related data sets are available. Please cite the original publication when using all or part of the data: S. Jaeger-Honz, J. Nitschke, S. Altaner, K. Klein, D. R. Dietrich, F. Schreiber: Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation. &lt;em&gt;Chemico-Biological Interactions&lt;/em&gt;, 2021</dcterms:abstract>
    <dcterms:rights rdf:resource="https://creativecommons.org/licenses/by/4.0/legalcode"/>
    <dc:creator>Jaeger-Honz, Sabrina</dc:creator>
    <dc:contributor>Altaner, Stefan</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-07-11T09:22:58Z</dcterms:available>
    <dc:language>eng</dc:language>
    <dcterms:created rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2021-06-24T13:57:04Z</dcterms:created>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/71914"/>
    <dc:creator>Dietrich, Daniel R.</dc:creator>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2025-07-11T09:22:58Z</dc:date>
    <dc:creator>Nitschke, Jahn</dc:creator>
    <dc:creator>Klein, Karsten</dc:creator>
    <dc:rights>Creative Commons Attribution 4.0 International</dc:rights>
    <dc:contributor>Jaeger-Honz, Sabrina</dc:contributor>
    <dcterms:issued>2021</dcterms:issued>
    <dc:creator>Schreiber, Falk</dc:creator>
    <dc:creator>Altaner, Stefan</dc:creator>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/71914"/>
    <dc:contributor>Dietrich, Daniel R.</dc:contributor>
    <dc:contributor>Klein, Karsten</dc:contributor>
    <dc:contributor>Nitschke, Jahn</dc:contributor>
    <dc:contributor>Schreiber, Falk</dc:contributor>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/73909"/>
  </rdf:Description>
</rdf:RDF>
kops.datacite.repositoryZenodo
kops.flag.knbibliographytrue
relation.isAuthorOfDataset0c8fa70c-4a3b-49ba-b67e-398fae5cad40
relation.isAuthorOfDatasetde9a392e-842d-46d9-b0d3-e650300331d7
relation.isAuthorOfDataset53cbb166-97f3-40cc-9771-0b61ecdbfbec
relation.isAuthorOfDataset783856d3-db6f-4abb-8969-9efd393896c7
relation.isAuthorOfDataset1bbf5832-2b75-4182-ad74-4fcde1d6c6ca
relation.isAuthorOfDataset4a62a6c5-bf37-4efa-a633-4229ff88ed2e
relation.isAuthorOfDataset.latestForDiscovery0c8fa70c-4a3b-49ba-b67e-398fae5cad40
relation.isPublicationOfDatasete285125b-3584-4719-8234-f3a883b242c0
relation.isPublicationOfDataset.latestForDiscoverye285125b-3584-4719-8234-f3a883b242c0
Dateien
Sammlungen
Biologie: Datensätze