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Molecular Dynamics Simulations of 12 Microcystin congeners in solvent and complex with PPP1

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Datum der Erstveröffentlichung

2024

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0.1
DOI (Link zu den Daten)
https://doi.org/10.5281/zenodo.14501700
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CC BY 4.0

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Published

Zusammenfassung

This data sets contains Molecular Dynamics (MD) Simulation files and structural files of principal component analysis (PCA). MC congeners were simulated in solvent (water) and in complex with protein phosphatase 1 (PPP1). PCA was used to analyse MC congener backbone and PPP1 backbone movement and conformations.

The following MC congeners were simulated: MC-LR, MC-LF, [enantio-Adda5]MC-LF, [β-D-Asp3,(E)-Dhb7]MC-RR, MC-RR, MC-LY, MC-YR, MC-LY(Prg), [Anda5]MC-LY(Prg), [Amba5]MC-LY(Prg), [Apha5]MC-LF and [Apda5]MC-LF.

The data uploaded here is part of the following manuscript:

S. Jaeger-Honz, R. Hackett, R. Fotler, D. R. Dietrich, Falk Schreiber: Conformation and binding of 12 Microcystin (MC) congeners to PPP1 using molecular dynamics simulations: a potential approach in support of an improved MC risk assessment. Chemico-Biological Interactions 407: 15 pages, 2025. doi: 10.1016/j.cbi.2025.111372

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Fachgebiet (DDC)
570 Biowissenschaften, Biologie

Schlagwörter

Molecular Dynamics Simulation, Microcystins, Protein Phosphatase 1

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Zeitschriftenartikel
Conformation and binding of 12 Microcystin (MC) congeners to PPP1 using molecular dynamics simulations : a potential approach in support of an improved MC risk assessment
(2025) Jaeger-Honz, Sabrina; Hackett, Raymund; Fotler, Regina; Dietrich, Daniel R.; Schreiber, Falk
Erschienen in: Chemico-Biological Interactions. Elsevier. 2025, 407, 111372. ISSN 0009-2797. eISSN 1872-7786. Verfügbar unter: doi: 10.1016/j.cbi.2025.111372
Link zu zugehöriger Publikation
https://doi.org/10.5281/zenodo.14501699
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ISO 690JAEGER-HONZ, Sabrina, Raymund HACKETT, Regina FOTLER, Daniel R. DIETRICH, Falk SCHREIBER, 2024. Molecular Dynamics Simulations of 12 Microcystin congeners in solvent and complex with PPP1
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The following MC congeners were simulated: MC-LR, MC-LF, [enantio-Adda&lt;sup&gt;5&lt;/sup&gt;]MC-LF, [β-D-Asp&lt;sup&gt;3&lt;/sup&gt;,(E)-Dhb&lt;sup&gt;7&lt;/sup&gt;]MC-RR, MC-RR, MC-LY, MC-YR, MC-LY(Prg), [Anda&lt;sup&gt;5&lt;/sup&gt;]MC-LY(Prg), [Amba&lt;sup&gt;5&lt;/sup&gt;]MC-LY(Prg), [Apha&lt;sup&gt;5&lt;/sup&gt;]MC-LF and [Apda&lt;sup&gt;5&lt;/sup&gt;]MC-LF.

The data uploaded here is part of the following manuscript:

S. Jaeger-Honz, R. Hackett, R. Fotler, D. R. Dietrich, Falk Schreiber: Conformation and binding of 12 Microcystin (MC) congeners to PPP1 using molecular dynamics simulations: a potential approach in support of an improved MC risk assessment.  Chemico-Biological Interactions 407: 15 pages, 2025. doi: 10.1016/j.cbi.2025.111372</dcterms:abstract>
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