Fullerenol C₆₀(OH)_n, where multiple hydroxyl groups are chemically bound to surface of a fullerene C₆₀, is a highly potential nanomaterial for biomedical and pharmaceutical applications. To realize such biomedical and pharmaceutical applications, the C₆₀(OH)_n is required to be transported on the cell surface and/or to be transported into the cell interior. However, molecular mechanism underlying the interaction of C₆₀(OH)_n with the cell membrane is still far from being understood. This study presents an atomistic molecular dynamics (MD) simulation study on the interaction of C₆₀(OH)_n with the cell membrane. Here we focused on effect of number of the hydroxyl groups of C₆₀(OH)_n on its adhesion on, penetration into, and permeation across the cell membrane. The MD simulation results suggested that number of the hydroxyl groups of C₆₀(OH)_n can be a critical factor to control the interaction with a cell membrane; i.e., C₆₀(OH)_n with less number of hydroxyl groups (n ≦ 2) can penetrate into hydrophobic core of a lipid bilayer, while C₆₀(OH)_n with higher number of hydroxyl groups (n ≧ 8) can adhere onto surface of a cell membrane. Our simulation results also revealed that C₆₀(OH)_n with intermediate number of hydroxyl groups (n = 6) can permeate across whole lipid bilayer and reach to inside of the cell.

富勒烯醇C ₆₀（OH）_n是在生物医学和制药应用中具有高度潜力的纳米材料，其中多个羟基化学键合在富勒烯C _60的表面上。为了实现这种生物医学和药学应用，需要将C ₆₀（OH）_n在细胞表面上运输和/或运输到细胞内部。然而，仍不清楚C ₆₀（OH）_n与细胞膜相互作用的分子机制。这项研究提出了关于C ₆₀（OH）_n相互作用的原子分子动力学（MD）模拟研究与细胞膜。在这里，我们集中于C ₆₀（OH）_n的羟基数目对其在细胞膜上的粘附，渗透和渗透的影响。MD模拟结果表明，C ₆₀（OH）_n的羟基数目可能是控制与细胞膜相互作用的关键因素。即，具有较少数量的羟基（n≤2）的C ₆₀（OH）_n可以渗透到脂质双层的疏水核中，而具有较高数量的羟基（n≥8）的C ₆₀（OH）_n可以粘附到脂质双分子层上细胞膜的表面。我们的仿真结果还表明，C ₆₀具有中等数目的羟基（n = 6）的（OH）_n可以渗透整个脂质双层，并到达细胞内部。