“…In the simulation involving a single xenon atom occupying the active site, it is assumed that the O radical electron couples only to the xenon nucleus. Most of our calculations below are based on the simplifying assumption that the TrpH electron (electron B) couples only to the nuclear spin of the indole nitrogen in TrpH , following the treatment of Hore 15 , but we also briefly consider a separate scenario in which electron B couples only to the nuclear spin of the TrpH -hydrogen, which we select because it has the largest isotropic hyperfine coupling constant of all 14 nuclear spins in tryptophan according to Maeda et al 36 . The Hamiltonian describing these interactions is given as where and are the spin operators of radical electrons A and B, respectively, is the nuclear spin operator of the xenon nucleus, is the nuclear spin operator of the TrpH residue (where for the indole nitrogen, and for the -hydrogen), is the hyperfine coupling constant describing the strength of the HFI between radical electron B and the nuclear spin in TrpH ( T for the indole N, and T for the -hydrogen 36 ), is the hyperfine coupling constant describing the HFI strength between radical electron A and the xenon nucleus, where is the nuclear gyromagnetic ratio of a given xenon isotope, is the nuclear gyromagnetic ratio of Xe, is the gyromagnetic ratio of an electron, and is the Larmor precession frequency of the electrons about an external magnetic field 15 .…”