Interaction Fingerprints for Molecular Dynamics Simulation of MC-LR and MC-LF with PPP1 - Libraries and Scripts

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dc.contributor.authorJaeger-Honz, Sabrina
dc.contributor.authorKlein, Karsten
dc.contributor.authorSchreiber, Falk
dc.date.accessioned2025-02-04T07:41:43Z
dc.date.available2025-02-04T07:41:43Z
dc.date.created2023-12-22T15:25:16.000Z
dc.date.issued2023
dc.description.abstractContains libraries and jupyter notebooks to rerun the data of the following manuscript to analyse, aggregate and visualise interaction fingerprints of Molecular Dynamics Simulation data.  S. Jaeger-Honz, K. Klein, F. Schreiber: Systematic Analysis, Aggregation and Visualisation of Interaction Fingerprints for Molecular Dynamics Simulation Data, Journal of Cheminformatics 16 (28), 2024, https://doi.org/10.1186/s13321-024-00822-3. The data necessary to rerun the analysis are published under the following DOI: 10.5281/zenodo.10423389  
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dc.language.isoeng
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dc.titleInteraction Fingerprints for Molecular Dynamics Simulation of MC-LR and MC-LF with PPP1 - Libraries and Scriptseng
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kops.citation.iso690JAEGER-HONZ,  Sabrina,  Karsten KLEIN,  Falk SCHREIBER, 2023. Interaction Fingerprints for Molecular Dynamics Simulation of MC-LR and MC-LF with PPP1 - Libraries and Scriptsdeu
kops.citation.iso690JAEGER-HONZ,  Sabrina,  Karsten KLEIN,  Falk SCHREIBER, 2023. Interaction Fingerprints for Molecular Dynamics Simulation of MC-LR and MC-LF with PPP1 - Libraries and Scriptseng
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