To add to this comment (from someone who used to engineer proteins, and long ago DFT as well): DFT is only really decent at ground state predictions, computatio

To add to this comment (from someone who used to engineer proteins, and long ago DFT as well): DFT is only really decent at ground state predictions, computational chemists often have to resort to even more expensive methods to capture "chemistry", i.e. correlated electron-pair physics and higher-state details. Simulating catalysis is extremely challenging!