Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling

doi:doi:10.48606/40

Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling

Abstract: Trajectories, structures and encodermap projections of the K48-linked tri-ubiquitin system TechnicalInfo: Minima_focused.tar.gz, boltzmann_weighted.tar.gz and uniform.tar.gz contain the coarse grained structures that were selected for back-mapping. Furthermore these archives contain the atomistic structures (solvated and energy minimized) that were generated by the back-mapping procedure, as well as the gromacs .tpr files that were used to run the BMBS simulations. Lastly these archives contain the encodermap projections of all BMBS trajectories. TechnicalInfo: The two archives in /CG_data (CG_data_part1.tar.gz and CG_data_part2.tar.gz) contain the CG trajectories, a CG structure and the encodermap projection of all CG trajectories.

BibTex:

@dataset{Hunkler_Simon_and_Berg_Andrej_and_Buhl_Teresa_and_Kukharenko_Oleksandra_and_Peter_Christine_2022,
    abstract = {Abstract: Trajectories, structures and encodermap projections of the K48-linked tri-ubiquitin system
TechnicalInfo: Minima_focused.tar.gz, boltzmann_weighted.tar.gz and uniform.tar.gz contain the coarse grained structures that were selected for back-mapping. Furthermore these archives contain the atomistic structures (solvated and energy minimized) that were generated by the back-mapping procedure, as well as the gromacs .tpr files that were used to run the BMBS simulations. Lastly these archives contain the encodermap projections of all BMBS trajectories. 
TechnicalInfo: The two archives in /CG_data (CG_data_part1.tar.gz and CG_data_part2.tar.gz) contain the CG trajectories, a CG structure and the encodermap projection of all CG trajectories.},
    author = {Hunkler, Simon and Berg, Andrej and Buhl, Teresa and Kukharenko, Oleksandra and Peter, Christine},
    doi = {10.48606/40},
    institution = {RADAR},
    keyword = {'back-mapping based sampling', 'coarse graining', 'molecular dynamics simulations', 'polyubiquitin', 'ubiquitin'},
    title = {Generating a conformational landscape of ubiquitin chains at atomistic resolution by back-mapping based sampling},
    url = {https://service.tib.eu/ldmservice/vdataset/rdr-doi-10-48606-40},
    year = {2022}
}