  Intensive concerns about the biosafety of nanomaterials demand the systematic
study of the mechanisms about their biological effects. Many biological effects
can be attributed to the interaction of nanomaterials with protein and their
impacts on protein function. On the other hand, nanomaterials exhibit the
potential in a variety of biomedical applications, many of which also involve
the direct interaction with protein. In this paper, we review some recent
computational studies about this subject, especially the interaction of carbon
and gold nanomaterials. Besides the hydrophobic and {\pi}-stacking
interactions, the interaction mode of carbon nanomaterials can be regulated by
their functional groups. And the coating of gold nanomaterials also adjusts
their interaction mode, in addition to the coordination interaction with
cysteine's sulfur group and histidine's imidazole group. Moreover,
nanomaterials can interact with multiple proteins and the impacts on protein
activity are attributed to a wide spectrum of mechanisms. The findings about
the mechanisms of nanomaterial-protein interaction can further guide the design
and development of nanomaterial to realize the applications in disease
diagnosis and treatment.
