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  2. Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch
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    Dataset: Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch

    Alternate identifier:
    -
    Related identifier:
    (Is Supplement To) 10.1093/nargab/lqae132 - DOI
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    Contributors:
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    Title:
    Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch
    Additional titles:
    -
    Description:
    (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 d...
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    Keywords:
    RNA
    Riboswitch
    Guanidinium
    MD Simulation
    Molecular Dynamics
    Ligand Binding
    in vivo study
    Machine Learning
    Clustering
    Dimensionality Reduction
    Related information:
    -
    Language:
    English
    Publishers:
    University of Konstanz
    Production year:
    Subject areas:
    Chemistry
    Resource type:
    (Dataset) Simulation Setup Files, Simulation Data, Jupyter Notebook
    Data source:
    (Other) Molecular Dynamics Simulations
    Software used:
    Resource production
    Software:
    GROMACS - 2020.4
    Alternative software:
    -
    Software used:
    Resource processing
    Software:
    EncoderMap - 1
    HDBSCAN - 0.8.19
    Alternative software:
    -
    Data processing:
    -
    Publication year:
    Rights holders:
    Funding:
    Deutsche Forschungsgemeinschaft (35/1134-1 FUGG)
    Konstanz Research School Chemical Biology
    Name Storage Metadata Upload Action
    Status:
    Published
    Uploaded by:
    eb7a4111465b77dd5af1bd1102d924d6
    Created on:
    Archiving date:
    2024-08-28
    Archive size:
    13.7 GB
    Archive creator:
    00a5910a2b77a3793bbf250744b60665
    Archive checksum:
    59d55e4ae2b4ce742b2077b10b5a9ceb (MD5)
    Embargo period:
    -