2026-08-04T05:15:57Zhttps://www.radar-service.eu/oai/OAIHandler

10.48606/1m5vegw5amn1rrz82026-07-17T03:00:13Z

10.48606/1m5vegw5amn1rrz8 Paulus, Elena Elena Paulus 0009-0001-0579-6090 University of Konstanz Malcharek, Madlen Madlen Malcharek 0009-0000-7528-9476 University of Konstanz University of Konstanz 2023-2025 2026 Chemistry Clustering Dimensionality Reduction MD simulation Molecular Dynamics Ubiquitin Jupyter Notebook, Simulation Data Open Access Creative Commons Attribution 4.0 International Paulus, Elena 0009-0001-0579-6090 Malcharek, Madlen 0009-0000-7528-9476 Peter, Christine 0000-0002-1471-5440 Peter, Christine 0000-0002-1471-5440 University of Konstanz This dataset contains a Jupyter Notebook for the Automated Clustering Workflow (ACW), a clustering workflow for molecular simulation data that combines the dimensionality reduction algorithms cc_analysis and EncoderMap with the clustering algorithm HDBSCAN and a root mean square deviation-based sorting criterion. The ACW was applied on molecular dynamics simulation data of the protein ubiquitin, which is also included in this dataset. Molecular Dynamics Simulations en 10.1063/5.0325219 Deutsche Forschungsgemeinschaft https://ror.org/018mejw64 INST 37/935-1 FUGG Deutsche Forschungsgemeinschaft https://ror.org/018mejw64 INST 35/1597-1 FUGG application/x-tar