Research data for publication "Understanding the selectivity of nonsteroidal anti-inflammatory drugs for cyclooxygenases using quantum crystallography and electrostatic interaction energy"

The stored dataset includes text files containing complete protein structures with added hydrogen atoms. These structures represent complexes of COX-1 and COX-2 isomorphs bound to various inhibitors and are used for calculations of electrostatic interaction energies COX-1 complexes include flurbiprofen (1eqh), ibuprofen (1eqg), celecoxib (3kk6) and meloxicam (4o1z) and COX-2 complexes include flurbiprofen (3pgh), ibuprofen (4ph9), celecoxib (3ln1), and meloxicam (4m11).Since the asymmetric unit in the crystal structure contains more than one protein complex, calculations were performed for each individual chain. To reflect this, the structure filenames include the corresponding chain identifier A, B, C or D, following a standard naming convention.