2026-05-27T02:55:06Zhttps://www.radar-service.eu/oai/OAIHandler10.48606/992026-04-24T07:42:17Z
10.48606/99
Sawade, Kevin
Kevin
Sawade
0000-0002-7735-1488
University of Konstanz
Marx, Andreas
Andreas
Marx
0000-0002-6471-3689
University of Konstanz
Peter, Christine
Christine
Peter
0000-0002-1471-5440
University of Konstanz
Kukharenko, Oleksandra
Oleksandra
Kukharenko
0000-0002-3285-1403
Max-Planck Institute for Polymer Research
Dataset: Combining molecular dynamics simulations and scoring method to computationally model ubiquitylated linker histones in chromatosomes
Universität Konstanz
2020-2023
2023
Chemistry
Molecular Dynamics
Gromacs
Linker histone
Ubiquitin
Chromatin
Nucleosome
Chromatosome
Open Access
GNU Lesser General Public License v3.0 only
Sawade, Kevin Georg
0000-0002-7735-1488
Christine, Peter
0000-0002-7735-1488
Oleksandra, Kukharenko
0000-0002-3285-1403
The dataset comprises atomistic molecular dynamics simulations of ubiquitylated linker histone H1. The provided data has been stripped from solvent and subsampled with a 50 ps timestep. The six ubiquitylation sites K30, K41, K47, K51, K56, and K63 can be found in their respective folders. The starting structures were created by rotating the chi3 angle of the ubiquitylated lysine. The simulation data encompasses the simulations from these starting structures plus so-called expansion simulations started from these initial simulations. Find more info in the provided README.
10.1371/journal.pcbi.1010531
10.1021/acs.jcim.5c00887
The authors acknowledge support by the state of Baden-Württemberg through bwHPC
State of Baden-Wuerttemberg
bwForCluster MLS&WISO: DFG grant INST 35/1134-1 FUGG
German Research Foundation
German Research Foundation through CRC 969
German Research Foundation
Carl-Zeiss-Stiftung
Carl Zeiss AG und SCHOTT AG
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