Liquid crystals (LCs), discovered just over 130 years ago, describe a fluid state of matter intermediate between liquids and solids. The additional degrees of order present opportunities for unique situations absent from other forms of matter.

Nucleoside triphosphates (NTPs) play an important role in biological systems, from the assembly of DNA, to being the chief form of cellular energy currency. Recent experiments have shown that NTPs can form duplex columnar liquid crystal phases with Watson-Crick selectivity—a phenomenon that is highly reminiscent of natural DNA. In this thesis, I present simulations that explore the underlying microscopic structure of these phases, including evidence for the formation of a left-handed helix. Additionally, the importance of the triphosphates and their interactions with counterions in the formation of the phase is investigated. Simulated x-ray scattering data on bulk systems built from several models is also presented, with the prediction of 2D X-ray scattering patterns and additional analysis for each model.