Oxyhemoglobin

Muon spin-lattice relaxation effects in Oxyhemoglobin (OxyHb) implemented by the muon-spin rotation (μSR) technique has suggested the possibility of magnetic character in OxyHb in the presence of a muon. I’ve investigated the binding energies, bond distances, and charge characteristics of the heme units in OxyHb system. I have also attached muon and studied how these characteristics are changed.

Focusing on the heme unit, particularly the Fe (brown),  O (red), and N (blue) for likely binding sites for the muon.

Calculating the singlet and triplet energies of the OxyHb allows us to better understand the nature of the magnetism observed in the μSR experiments. One of the nice features of the Hartree-Fock method is the ability to separate one electron and many electron effects. When we do so we observe a switch in the ground state. Triplet is preferred when only Hartree-Fock is used, Singlet when Many Body contributions are included. This demonstrates the sensitivity of the system to perturbation and supports the idea of a muon altering the preferred ground state.