2026-10-12T12:16:04Zhttps://www.radar-service.eu/oai/OAIHandler

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

https://dx.doi.org/10.48606/1m5vegw5amn1rrz8 Paulus, Elena Malcharek, Madlen Automated clustering workflow for molecular simulation data and ubiquitin simulation datset University of Konstanz 2026 Chemistry dataset Jupyter Notebook, Simulation Data Dataset Molecular Dynamics Simulations Other info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode Peter, Christine 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. Clustering Dimensionality Reduction MD simulation Molecular Dynamics Ubiquitin Peter, Christine eng 10.1063/5.0325219 https://ror.org/018mejw64 https://ror.org/018mejw64 application/x-tar