Data Set "Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions"

This data set accompanies the publication "Protein-Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions" by Johannes Vornweg and Christoph R. Jacob (TU Braunschweig, Germany) It contains the following files: Directory 1_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_figure_scripts: Jupyter Notebook for generating all plots included in the manuscript, including raw numerical data. Directory 03_input_scripts: - min_congrad.mdp: input file for partial optimization of protonated protein--ligand complexes with Gromacs PyADF input scripts: - sp_single.pyadf: single-point calculations of separate protein and ligand - sp_complex.pyadf: single-point calculation of protein-ligand complex - mfccmbe3.pyadf: MFCC and MFCC-MBE(2) calculations of P-L interaction energy These scripts can be used with PyADF v1.5 (DOI: 10.5281/zenodo.13236550)