Metalloenzymes play an important role in biological systems, including physiology, agriculture, and photosynthesis. Understanding the fundamental chemical mechanism of enzymes is critical for optimizing the biochemical pathways for many aspects of life. In a paper published in Acta Crystallographica Section D, scientists in the Molecular Biophysics and Integrated Bioimaging (MBIB) Division present new computational methods that will enable metalloprotein studies at X-ray Free Electron Laser (XFEL) light sources.