Datensatz:

Dataset: Molecular Dynamics Simulations of Ubiquitin K11 Mutants

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Datum der Erstveröffentlichung

2025

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Version des Datensatzes

DOI (Link zu den Daten)
https://doi.org/10.48606/rx7md621k9zawfz7
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Creative Commons Zero v1.0 Universal

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Published

Zusammenfassung

This dataset contains trajectory data of the protein ubiquitin with different amino acid mutations at position 11. The variants present in this dataset are wt, K11R, K11Q, K11C, and K11Ac (where the epsilon amino acid of lysine is acetylated). For each variant there are 3 replicate simulations with 200 ns simulated time and time steps of 50 ps. Simulations were performed using the GROMACS simulation package version 2018 and version 2020 and the GROMOS 54a7 force field.

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Fachgebiet (DDC)
540 Chemie

Schlagwörter

Chemistry, Molecular Dynamics, Ubiqutiin, Gromacs

Zugehörige Publikationen in KOPS

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Publikation
Zeitschriftenartikel
Electrostatic and steric effects underlie acetylation-induced changes in ubiquitin structure and function
(2022) Kienle, Simon Maria; Schneider, Tobias; Stuber, Katrin; Globisch, Christoph; Jansen, Jasmin; Stengel, Florian; Peter, Christine; Marx, Andreas; Kovermann, Michael; Scheffner, Martin
Erschienen in: Nature Communications. Springer Nature. 2022, 13(1), 5435. eISSN 2041-1723. Verfügbar unter: doi: 10.1038/s41467-022-33087-1
Link zu zugehöriger Publikation
https://doi.org/10.1038/s41467-022-33087-1
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ISO 690GLOBISCH, Christoph, Christine PETER, 2025. Dataset: Molecular Dynamics Simulations of Ubiquitin K11 Mutants
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