2026-08-03T20:42:18Zhttps://www.radar-service.eu/oai/OAIHandler

10.48606/gx4q9ureeuzxsndv2026-04-24T07:44:11Z

10.48606/gx4q9ureeuzxsndv Franke, Leon Leon Franke 0000-0002-8877-438X University of Konstanz University of Konstanz 2020-2023 2025 Chemistry Molecular Dynamics MD Simulation FAT10 Ubiquitin-D Intrinsically disordered protein Intrinsically disordered regions Multidomain protein Flexible linker MD Simulations Open Access Creative Commons Attribution 4.0 International Franke, Leon 0000-0002-8877-438X Globisch, Christoph 0000-0001-9492-552X University of Konstanz Peter, Christine 0000-0002-1471-5440 University of Konstanz This data set contains molecular dynamics simulations of the ubiquitin-like signaling protein FAT10 (Ubiquitin-D). It is composed of 150 simulation trajectories with 200 ns simulated time and a time interval between frames of of 100ps. The dataset contains three replicates of 50 different simulation conditions - 2 different ion concentrations and 25 different starting conformations. The ion conditions are "no NaCl" and "150 mM NaCl". The starting conformations were generated by rotating the Phi-angle of residue Asp85 by 360° in 25 steps. This angle in the flexible linker of FAT10 modifies the relative orientation of its two ubiquitin-like domains. The simulations were performed using the GROMACS simulation package version 2018, 2020 and 2021 and the GROMOS96 54/A7 force field. This dataset accompanies a publication which proposes a clustering framework for the applying of network formalisms to flexible protein systems (analysis code available under: https://github.com/AG-Peter/Clustering_Networks, publication available under: https://doi.org/10.1021/acs.jcim.5c01298 ). Please cite this work if you are using the dataset in a publication. en 10.1021/acs.jcim.5c01298 https://github.com/AG-Peter/Clustering_Networks Deutsche Forschungsgemeinschaft https://ror.org/018mejw64 INST 37/935-1 FUGG Deutsche Forschungsgemeinschaft https://ror.org/018mejw64 INST 35/1134-1 FUGG application/x-tar