A Nucleotide-Level Computational Approach to DNA-Based Materials

Perhaps the most important feature for the biological role of DNA is its outstanding molecular recognition capability. Beyond its biological importance, this intrinsic selectivity can be exploited for artificial applications, which range from nanotechnology to materials science. Here we provide a short introduction on DNA and on the features that make it attractive as a building block for new materials. Then, we present an overview of the state of the art of DNA modelling, with a strong focus on nucleotide-level coarse-grained models which, thanks to their vast range of applicability, are ideal candidates for the investigation of the phase behaviour of all-DNA materials. Finally, we show how a specific model, oxDNA, has been used to asses the thermodynamics and structural properties of two recently-synthesised DNA-based materials: gels made of DNA nanostars and liquid crystals made of ultra-short DNA duplexes.