Data Set "Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes"

This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany) 

It contains:

- PDB files of the starting structures

- modified AMBER95 force field file

- AMS fragment files for the substrates and ions

- AMS input files for all geometry optimizations and single point calculations

- Python script for WISP and centrality analysis