DNA, as a natural biological nanowire, could be modified by inorganic atoms, either conducting or semi-conducting ones, to render feasible for technological applications and sequencing. Magnetic phase transition of modified DNA (M-DNA) nanowire, similar to diluted magnetic semiconductor (DMS) materials, occurs by changing parameters such as temperature and doping ratio having critical values. Tuning such parameters provide a pleasant control about determination of the magnetic property of M-DNA, particularly room-temperature soft ferromagnetism. In this chapter, a fundamental theory for anti-ferromagnetic Cr 3+-doped M-DNA nanowire named as diluted magnetic organic structures (DMOS) is tried to figure out the interactions representing the exotic behaviour of these type of organometallics. However, authors detailed preparation of nanowire as a global input and overall procedure of simulation based on Markov chain Monte Carlo (MCMC) method.