Muonium Behavior in Derivatives of Hemoglobin: a First-Principles Study

In order to undestand the muon experiments in hemoglobin, we perform density functional theory (DFT) calculations to estimate the muonium (Mu) behavior in four derivatives (deoxyhemoglobin, oxyhemoglobin, carboxyhemoglobin and methemoglobin) of hemoglobin. The DFT calculations using B3LYP/6-31G level of theory shows the stopping site of Mu is found near the unsaturated N of imidazole ring of histidine amio acid connected to Fe of heme group. The estimated hyperfine coupling terms will be helpful to support the muon experiment in these derivatives.