2026-06-18T20:23:24Zhttps://www.radar-service.eu/oai/OAIHandler10.48606/fTBvhsaGfoDmhOTV2026-04-24T07:43:40Z
10.48606/fTBvhsaGfoDmhOTV
Steuer, Jakob
Jakob
Steuer
0000-0003-3437-2075
University of Konstanz
Molecular Dynamics Simulation Data and Analysis Workflow for Studying Bivalent Ligand Binding to the Guanidine-II Riboswitch
University of Konstanz
2021-2024
2024
Chemistry
RNA
Riboswitch
Guanidinium
MD Simulation
Molecular Dynamics
Ligand Binding
in vivo study
Machine Learning
Clustering
Dimensionality Reduction
Simulation Setup Files, Simulation Data, Jupyter Notebook
Open Access
Creative Commons Attribution 4.0 International
Steuer, Jakob
0000-0003-3437-2075
Peter, Christine
0000-0002-1471-5440
Sinn, Malte
0000-0002-3790-9686
University of Konstanz
Eble, Franziska
0009-0008-1865-0614
University of Konstanz
Rütschlin, Sina
0009-0007-5865-0320
University of Konstanz
Böttcher, Thomas
0000-0003-0235-4825
University of Vienna
Hartig, Jörg S.
0000-0001-6601-7217
University of Konstanz
Peter, Christine
0000-0002-1471-5440
University of Konstanz
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 data to replicate the analysis presented in the associated publication. 2. processed_data: Python code, a Python coding environment file, and a processed data file to replicate the dimensionality reduction and clustering workflow used in the associated publication. 3. sim_prep_example: Setup data and force field files to replicate the corresponding MD simulation data. See the README file for a more detailed description of content and technical instructions for this dataset.
Molecular Dynamics Simulations
en
10.1093/nargab/lqae132
Deutsche Forschungsgemeinschaft
https://ror.org/018mejw64
35/1134-1 FUGG
Konstanz Research School Chemical Biology
(KoRS-CB)
application/x-tar