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

DOI

Trajectories, structures and encodermap projections of the K48-linked tri-ubiquitin system

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.

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.

Identifier
DOI https://doi.org/10.48606/40
Metadata Access https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.48606/40
Provenance
Creator Hunkler, Simon ORCID logo; Berg, Andrej ORCID logo; Buhl, Teresa; Kukharenko, Oleksandra ORCID logo; Peter, Christine ORCID logo
Publisher Universität Konstanz
Contributor RADAR
Publication Year 2022
Rights Open Access; Creative Commons Attribution 4.0 International; info:eu-repo/semantics/openAccess; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Representation
Resource Type Dataset
Format application/x-tar
Discipline Chemistry; Natural Sciences