Comparative Theoretical Study of Hyperfine Interactions of Muonium in A- and B-Form DNA

Abstract

Muon Spin Relaxation (μSR) experiments in A- and B-form DNA have shown evidence for an enhanced electron mobility in the more closely-packed A-form. Besides dynamic effects (electronic diffusion) that could cause the observed difference in muon spin relaxation, one should also carefully examine the difference in the strengths of the hyperfine interactions of the muon (μ ⁺) with the moving electron in the two forms of DNA, since this could contribute to the observed difference in the muon spin relaxation rates as well. We have therefore investigated the (static) trapping properties of muon and muonium (μ ⁺ e ⁻) in A-form and B-form DNA from first-principles with the aim to understand how the different structural geometries of A- and B-form DNA can influence the hyperfine interaction of trapped muonium.