Aromatic carbon nanomaterials,
such as carbon nanotubes and graphene,
undergo protein adsorption in the early stages of their uptake into
biological systems, which determines their bioavailability and cytotoxicity.
Although a mechanistic understanding of protein–nanomaterial
interactions is essential for realizing safe and controlled in vivo applications of nanomaterials, it remains challenging
to predict arbitrary protein–nanomaterial interactions. This
study introduces an index, “aromaphilicity (aromatic-loving
nature) index”, for 20 proteinogenic amino acids. This index
reflects the affinity of the amino acid side chains for the aromatic
carbon surfaces, which was quantified by molecular dynamics simulations.
This index is significantly correlated with the experimental data
(R
2 = 0.789) and successfully utilized
as a versatile tool for predicting the affinity hot spots of the proteins
for the aromatic carbon nanomaterials. This approach advances the
understanding of the mechanism of protein–nanomaterial interactions
and improves prediction of the biological impacts of nanomaterials.