Density Functional Theory Investigation of Muon Hyperfine Interaction in Guanine-Cytosine Double-Strand DNA (vol 91, 02431, 2022)

Density Functional Theory method at B3LYP/6-31G level of theory was used to study muonium trapping sites and associated muon hyperfine interaction in 1, 2, and 3 base pair guanine cytosine double-strand DNA molecules. The results of relative energy in the three studied molecules show that C8 in guanine base is the lowest energy Mu site, whereas the energies of C5 and C6 sites at cytosine base are higher by 0.4eV. The calculated muon hyperfine coupling constant at guanine C8 sites in the 3 base pair guanine-cytosine double-strand DNA molecule is in the range from 349 to 409 MHz with the corresponding estimated ALC-mu SR resonances for vertical bar Delta M vertical bar = 1 ranging from 1.3 to 1.5 T. For the two lowest energy C6 sites in cytosine base, the calculated muon hyperfine coupling constant are 521 and 565 MHz, estimated to occur at the corresponding ALC-mu SR resonances of 1.9 and 2.1 T respectively.