Water-mediated cytosine self-assembly in infrared perspective

Self-assembly plays a crucial role in the formation and allosteric processes of many biomolecules, water molecules can affect these processes. Cytosine (Cyt) has excellent self-assembly ability, forming a flat and ordered structure through hydrogen bonds (HBs) in the presence of water molecules. However, the vibration dynamics and interaction mechanism of water induced Cyt self-assembly are still unclear. In this work, infrared spectroscopy techniques, combined with density functional theory (DFT) theoretical calculations, were employed to investigate the vibrational characteristics and interactions of water molecule mediated self-assembly of Cyt and its reverse process. The results indicate that the induction of Cyt self-assembly by water molecules has differential effects on the various vibrational modes of the Cyt molecule. Multi-view infrared spectroscopy provides a powerful tool for the characterization of biomolecules in situ. This study will contribute to a deeper understanding and application of nucleic acid biological nanostructures.