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.

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不同曲率氮化硼纳米材料生物相容性的多尺度模拟：比较研究

摘要 近年来，纳米材料的生物相容性研究越来越受到生物医学领域的关注。为了深入了解曲率对原型蛋白质（绒毛头 HP35）与氮化硼 (BN) 纳米材料的生物相容性的影响，我们对 HP35 在 BN 纳米片 (BNNS) 和纳米管 (BNNT) 上的吸附性能进行了多尺度模拟不同的尺寸。分子动力学（MD）结果表明，随着 BN 纳米材料的曲率从小的 BNNT 到 BNNS 减小，HP35 的吸附变得更强。(5, 5) BNNT由于与HP35的相互作用较弱而表现出低相容性，而(20, 20) BNNT和BNNS会由于氢键断裂而显着破坏HP35的二级结构。我们进一步进行了密度泛函紧束缚 (DFTB) 计算，以从微观角度深入了解 HP35 中的接触氨基酸与 BN 纳米材料之间的相互作用。DFTB 结果表明疏水和带电氨基酸对吸附过程有主要贡献。(5, 5) BNNT 不太利于接触氨基酸的吸附，而 (20, 20) BNNT 和 BNNS 表现出过度结合。(10, 10) BNNT 对 HP35 表现出最好的生物相容性，这与 MD 结果非常一致。5）BNNT对接触氨基酸的吸附不太有利，而（20, 20）BNNT和BNNS表现出过度结合。(10, 10) BNNT 对 HP35 表现出最好的生物相容性，这与 MD 结果非常一致。5）BNNT对接触氨基酸的吸附不太有利，而（20, 20）BNNT和BNNS表现出过度结合。(10, 10) BNNT 对 HP35 表现出最好的生物相容性，这与 MD 结果非常一致。