Ye Rui, Song Wei, Ou Xinwen, Gu Zonglin, Zhang Dong
Department of Physics, Zhejiang University, Hangzhou, China.
Institute of Quantitative Biology, Zhejiang University, Hangzhou, China.
Front Chem. 2021 Jun 25;9:706917. doi: 10.3389/fchem.2021.706917. eCollection 2021.
Fresh two-dimensional molybdenum disulfide (MoS) absorbs the hydrocarbon contaminations in the ambient air and makes surface aging. To understand how the surface aging influences the interactions between MoS and biomolecules is important in the biomedical applications. Here, employing all-atom molecular dynamics simulations, we investigated the interactions of the fresh and aged MoS nanosheets with the lipid membranes of different components. Our results demonstrate that both the fresh and aged MoS nanosheets can spontaneously insert into the bilayer membranes. However, the fresh MoS nanosheet displays significantly stronger interaction and then has a larger penetration depth than the aged counterpart, regardless of the lipid components. The calculations of potential mean forces through the umbrella sampling further confirm that the insertion of fresh MoS into the lipid membranes is more energetically favorable. Moreover, we found that the fresh MoS nanosheet can cause a larger damage to the integrity of lipid membranes than the aged one. This work provides insightful understandings of the surface-aging-dependent interactions of the MoS nanosheets with biomembranes, which could facilitate the design of novel MoS-based nanodevices with advanced surface properties.
新鲜的二维二硫化钼（MoS）会吸附环境空气中的碳氢化合物污染物并导致表面老化。了解表面老化如何影响MoS与生物分子之间的相互作用在生物医学应用中具有重要意义。在此，我们采用全原子分子动力学模拟，研究了新鲜的和老化的MoS纳米片与不同成分脂质膜之间的相互作用。我们的结果表明，新鲜的和老化的MoS纳米片都能自发插入双层膜中。然而，无论脂质成分如何，新鲜的MoS纳米片都表现出明显更强的相互作用，因此比老化的纳米片具有更大的穿透深度。通过伞形采样进行的势能平均力计算进一步证实，新鲜的MoS插入脂质膜在能量上更有利。此外，我们发现新鲜的MoS纳米片比老化的纳米片对脂质膜的完整性造成的损伤更大。这项工作为MoS纳米片与生物膜之间依赖表面老化的相互作用提供了深刻的理解，这有助于设计具有先进表面特性的新型MoS基纳米器件。
