Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'

DOI

Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files are provided for the simulations discussed in the paper. Due to the high number of files, the study is provided as a .zip-file. Please check the README.

Identifier
DOI https://doi.org/10.18419/DARUS-2132
Related Identifier IsCitedBy https://doi.org/10.1021/acs.jctc.1c01012
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-2132
Provenance
Creator Fleck, Maximilian ORCID logo; Markthaler, Daniel (ORCID: 0000-0003-3281-436X); Stankiewicz, Bartosz; Hansen, Niels ORCID logo
Publisher DaRUS
Contributor Fleck, Maximilian; Hansen, Niels
Publication Year 2022
Funding Reference DFG EXC 2075 - 390740016
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Fleck, Maximilian (Universität Stuttgart); Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/pdf; text/x-python; text/tab-separated-values; application/vnd.openxmlformats-officedocument.spreadsheetml.sheet; application/zip; application/x-ipynb+json
Size 321438; 108154; 424; 5893; 2269; 7474; 59470487; 27358; 6409; 11870; 35088
Version 1.0
Discipline Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics