Conformational ensembles, Experimental Data and code accompanying "Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution" K Borthakur, T Sisk, F Panei, M Bonomi, P Robustelli.

This dataset contains all code and computational and experimental data for the five intrinsically disordered proteins (Aβ40, ACTR, drkN-SH3, α-synuclein, and PaaA2) and three forcefields (a99SBdisp, c22star-TIP3P, Charmm36m) associated with the publication "Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution" by Borthakur et al. . The repository is organized into the following archives: jupyter_notebooks.zip All Python Jupyter notebooks used for data analysis and figure generation in the study. PED_ensembles.zip Conformational ensembles for all protein systems in Protein Ensemble Database (PED) format. Max_Ent_Data.zip Contains five directories corresponding to the proteins studied: Ab40, ACTR, drkN, asyn, PaaA2 Each protein directory contains: Exp_Data — Experimental data files used for validation and reweighting. a99SBdisp, c22star-TIP3P, Charmm36m Within each force field directory, the Average_Data folder contains all MD-calculated observables used in the MaxEnt analysis.