PDB ID | Description | Resolution (Å) | Initial potential energy (kcal/mol) | Final potential energy (kcal/mol) |
---|---|---|---|---|
3NT1 | High resolution structure of naproxen:COX-2 complex | 1.73 | −492,721 | −500,025 |
3KK6 | Crystal structure of COX-1 in complex with celecoxib | 2.75 | 248,964,312.95 | −34,200.97 |
HMa | hERG IFD S terfenadine model 1 | – | −15,609 | −21,445.6 |