Computational studies on the interactions of nanomaterials with proteins and their impacts

Abstract

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 π-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.

A multiscale model of protein adsorption on a nanoparticle surface

“…Computer simulations of the interactions of NPs with proteins can offer a great support to experiments because of their great speed and flexibility [10]. Full-atomistic simulations have already proven to be a valuable tool in elucidating the binding mechanisms of proteins on metallic NPs [11][12][13].…”

Calculated Equilibrium Populations of Ti2C2@C82 Isomers

“…In overall, the results encourage further applications of the Gibbs-energy treatment of the isomeric populations to still more complex nanocarbon systems. 15,[62][63][64][65]…”

Bionano Interactions: A Key to Mechanistic Understanding of Nanoparticle Toxicity

“…Computer simulations of the interactions of NPs with proteins can offer a great support to experiments because of their great speed and flexibility [34]. Full-atomistic simulations have already proven to be a valuable tool in elucidating the binding mechanisms of proteins on metallic NPs [35][36][37].…”