OPES, REST2 and unbiased MD simulations of disordered proteins

Data for: Streit J.O., Invernizzi M., Bottaro S., Tamiola K., Lindorff-Larsen K. (2026). Transient tertiary structure in intrinsically disordered proteins revealed by multithermal enhanced sampling. bioRxiv Content: REST2 contains all REST2 simulation data of AAQAA3, fragment ACTR (ACTR residues 20-60), ACTR, and HTTex1 16Q. All input files, processed trajectory files and calculated properties are included. Simulations were performed with GROMACS 2022.4 and PLUMED 2.8.2. The "PROD_REST2" subdirectories contains the production simulation data and calculated properties. The total aggregate simulation time for each system was 15.6, 30.4, 30.3, and 30.3 microseconds, respectively. Unbiased_MD contains all unbiased MD simulations of AAQAA3 (15 microseconds) and ACTR (30 microseconds). All input files, processed trajectory files and calculated properties are included for AAQAA3, and for ACTR the calculated properties are included (original trajectories can be obtained from D E Shaw Research, Robustelli et al. 2018 PNAS). AAQAA3 simulations were performed with GROMACS 2023.4. This directory also contains unbiased MD simulations (10 simulations of 5 microseconds) of ACTR initiated from the CBP-bound structure (PDB 1KBH) in the absence of CBP ("Bound_state_unbiased_state_ACTR"). ELVIM_data contains 2D projections using the ELViM method (https://github.com/VLeiteGroup/ELViM) and C-alpha ensembles of REST2 and OPES multiT simulations, which were used to quantify and investigate exploration of conformational space. datafiles_for_analysis contains all processed datafiles of OPES multiT, REST2 and unbiased MD simulations necessary to run the main analysis notebooks (https://github.com/KULL-Centre/_2026_streit_opes), i.e., excluding all trajectory files and input files.