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)