Data Set "The density-based many-body expansion for polypeptides and proteins"

This data set accompanies the publication "The density-based many-body expansion for polypeptides and proteins" by Johannes R. Vornweg, Toni M. Maier, and Christoph R. Jacob (TU Braunschweig, Germany) It contains the following files: Directory 01_structures: PDB files of all structures used for the test calculations. The PDB files correspond to the protonated structures obtained as described in the main text. Directory 02_plot_scripts: Jupyter Notebook for generating all plots included in the manuscript, including raw numerical data. Directory 03_input_scripts: PyADF input scripts: - singlepoint.pyadf: single-point calculations of polypeptides and proteins - dbmfccmbe.pyadf: eb-MFCC, eb-MFCC-MBE(2), db-MFCC, db-MFCC-MBE(2) calculations These scripts can be used with PyADF v1.5 (DOI: 10.5281/zenodo.13236550)