Data for: Combining Simulation and Experiment - An Investigation of Ensemble Refinement Methods

Intrinsically disordered proteins (IDPs) occur as manifold conformational ensembles, challenging the theory of the structure-function relationship in biochemistry. The structural characterization of IDPs typically relies on the combination of experimental and computational methods. Ensemble reweighting allows to combine simulated and experimental data to facilitate a comprehensive view on protein structure and properties. This study offers a detailed review of established maximum entropy based ensemble reweighing methods and introduces the forward formulated Umbrella Refinement of Ensembles method (URE) which is based on the established umbrella sampling technique. After a deep dive into the theory of ensemble optimization, our reference implementation of the URE method is used to integrate simulated trajectories with experimental data published in literature. It is validated with a small dipeptide where the findings of the reweighted ensemble can be compared to alternative methods. As a further example of application, URE allows us to deepen our insights into the conformational ensemble of Chignolin, a small peptide to study protein folding.