2026-10-14T06:36:57Zhttps://www.radar-service.eu/oai/OAIHandler

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

https://dx.doi.org/10.48606/gx4q9ureeuzxsndv Franke, Leon Molecular Dynamics Simulation Data of FAT10 University of Konstanz 2025 Chemistry dataset MD Simulations Dataset info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/legalcode Globisch, Christoph Peter, Christine 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. Molecular Dynamics MD Simulation FAT10 Ubiquitin-D Intrinsically disordered protein Intrinsically disordered regions Multidomain protein Flexible linker Globisch, Christoph Peter, Christine eng 10.1021/acs.jcim.5c01298 https://ror.org/018mejw64 https://ror.org/018mejw64 application/x-tar