Data for collagen ruptures

Data for rupture simulations of tropocollagen for the paper: "Chemical bonds in collagen rupture selectively under tensile stress". The data set contains the simulations for GPP and GPO repeats, the data for interrupted sequences, and Gly to Ala mutants. For these systems, only the relevant rupture data is provided. Structures for these were obtained from data sets published on zenodo (https://doi.org/10.5281/zenodo.7107608, https://doi.org/10.5281/zenodo.7107558, https://doi.org/10.5281/zenodo.5578060). Additional data is provided for the crosslinking and fibre-like segments. For these sets, the initial GMIN optimisations to obtain minima are included alongside the rupture simulations. The folder RAW_COUNTS contains the rupture data, and a summary spreadsheet used to produce the plots in the paper.