Underlying data for "Structural Interpretation of Hydrogen-Deuterium Exchange with Maximum-Entropy Simulation Reweighting"

This dataset contains code, data, and figures used in the article "Structural Interpretation of Hydrogen-Deuterium Exchange with Maximum-Entropy Simulation Reweighting".

Contents:

code/* - Underlying code used to analyze molecular dynamics trajectories and calculate predicted HDX-MS data, used to reweight structural ensembles to best fit target HDX-MS data, and used to structurally cluster simulation frames after reweighting

data/* - Simulation trajectories of the TeaA protein, along with two sub-trajectories corresponding to only 'closed' or 'open' TeaA frames, and predicted HDX-MS deuterated fractions used as target data in simulation reweighting.

figures/* - Underlying data and scripts used to create all figures and movies used in the article.

Where appropriate, README files include instructions for regenerating data used in the article, and details of the Python packages used to run Python scripts are available in conda_environment.yml