Imaging Carbon Nanotube Interaction with Nucleobases in Water Using the Statistical Mechanical Theory of Molecular Liquids

Nanoparticles (NPs) become specifically or nonspecifically coated with biomolecules upon contact with biological fluids. The nature of this coating determines the final biological identity of the NP. Therefore, predictive information about the interactions between biomolecules and NPs in solution is essential for materials design and engineering. However, the lack of detailed structural information about NP–biomolecule complexes in biological systems does not facilitate our understanding of the nature of the interactions and the mechanisms leading to their formation. With the aim of establishing a theoretical framework to study NP–biomolecule complexes in biological fluids, we show how 3D-RISM theory could be utilized to probe single-walled carbon nanotube interactions with nucleobases in water.