石墨烯生物毒性的计算机模拟研究进展

石墨烯是一种由平整的单层碳原子密集堆积成二维蜂窝晶格的碳纳米材料,具有优异的光学、电学、力学等特性,在生物医药、材料学等领域具有重要的应用前景。随着石墨烯在以上研究领域的广泛应用,其生物安全性问题也备受关注。尽管有大量研究表明石墨烯的生物相容性较好,但是部分研究却发现石墨烯具有一定的生物毒性。石墨烯粒径小,容易通过皮肤进入体内,可能与蛋白质、脂质或核酸等生物大分子相互作用。近年来,由于计算机模拟技术具有成本低、安全性高、易获得实验无法获取的动态结构等优势而被广泛用于生物、化学、制药等领域。本文综述了石墨烯与细胞膜、蛋白质和DNA等生物大分子相互作用的计算机模拟研究进展,从而评估石墨烯可能存在的生物毒性,为石墨烯的生物安全性评价和生物医学应用提供了参考。

Advances in computer simulation of graphene biotoxicity

Graphene is a two-dimensional carbon nanomaterial densely packed into a two-dimensional honeycomb lattice by a flat single-layer carbon atom. Graphene has excellent optical, electrical and mechanical properties and has important application prospects in biomedicine and materials science. With the wide application of graphene in scientific research, its biosafety issues are also received huge attention. Although a large number of studies have shown that graphene has good biocompatibility, some studies have found that graphene has certain biological toxicity. Graphene could interact with proteins, lipids and nucleic acids etc. Because it could permeate through the skin due to its small particle size. Recently, computer simulation has been widely used in the field of biology, chemistry and pharmaceutics etc. due to its low cost, high safety and easy access to dynamic structures which cannot be directly obtained by available experiment technologies. Therefore, in this paper, the computer simulation of the biotoxicity of graphene to cell membrane, proteins and DNA were reviewed, which may provide a reference for graphene biosafety evaluation and biomedical applications.