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

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Datum der Erstveröffentlichung

2021

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Version 1.0
DOI (Link zu den Daten)
https://doi.org/10.5281/zenodo.5017850
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CC BY 4.0

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Published

Zusammenfassung

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. Chemico-Biological Interactions, 2021

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570 Biowissenschaften, Biologie

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Zeitschriftenartikel
Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation
(2022) Jaeger, Sabrina; Nitschke, Jahn; Altaner, Stefan; Klein, Karsten; Dietrich, Daniel R.; Schreiber, Falk
Erschienen in: Chemico-Biological Interactions. Elsevier. 2022, 351, 109766. ISSN 0009-2797. eISSN 1872-7786. Verfügbar unter: doi: 10.1016/j.cbi.2021.109766
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ISO 690JAEGER-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 3
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