_2025_thomsen_ppar

Simulation data for full-length PPAR-gamma (Martini 3 with rescaled protein-water interactions), the AB domain of PPAR-gamma (CALVADOS), and the AB domain of PPAR-alpha (CALVADOS). Zips named "MD" contain simulation trajectory files. For full-length PPAR-gamma, both coarse-grained and all-atom backmapped simulations trajectories can be found here. For the AB domains, the all-atom backmapped simulation trajectores can be found here, while the coarse-grained trajectory files are on Github (https://github.com/KULL-Centre/_2025_thomsen_ppar). Zips named "calcdataBME" contain input files for BME reweighting, e.g. SAXS intensities or contacts calculated from simulations. Zip named "trajanalysis" contains data from analysis of simulations, e.g. contacts, Rg, and domain distances.