Multi-scale simulations on biocompatibility of boron nitride nanomaterials with different curvatures: A comparative study

Abstract

In recent years, researches on biocompatibility of nanomaterials have attracted more and more attentions in biomedical fields. To look insight into the influence of curvature on biocompatibility of the prototypical protein (villin headpiece HP35) with boron nitride (BN) nanomaterials, we performed multi-scale simulations on adsorption performance of HP35 on BN nanosheet (BNNS) and nanotubes (BNNTs) with different sizes. The molecular dynamics (MD) results show that as the curvature of BN nanomaterials decreases from small BNNTs to BNNS, the adsorption of HP35 becomes stronger. The (5, 5) BNNT shows low compatibility due to its weak interaction against HP35, while (20, 20) BNNT and BNNS will significantly damage the secondary structure of HP35 due to the breaking of hydrogen bonds. We further performed density-functional tight-binding (DFTB) calculations to get microscopic insight into the interaction between the contacting amino acids in HP35 and the BN nanomaterials. The DFTB results show that hydrophobic and charged amino acids have main contribution to the adsorption process. The (5, 5) BNNT is less favorable to the adsorption of contacting amino acids, while (20, 20) BNNT and BNNS shows overbinding. The (10, 10) BNNT exhibits the best biocompatibility to HP35, which is well consistent with the MD results.