Efficient and non-invasive techniques of cargo delivery to biological cells are the focus of biomedical research because of their great potential importance for targeted drug therapy. Therefore, much effort is being made to study the characteristics of using nano-based biocompatible materials as systems that can facilitate this task while ensuring appropriate self-sealing of the cell membrane. Here, we study the effects of indentation and withdrawal of nanocone on phospholipid membrane by applying steered molecular dynamics (SMD) technique. Our results show that the withdrawal process directly depends on the initial position of the nanocone. The average force and work are considerably more significant in case of the withdrawal starting from a larger depth. This result is attributed to stronger hydrophobic interactions between the nanocone and lipid tails of the membrane molecules. Furthermore, when the indenter was started from the lower initial depth, the number of lipids removed from the membrane was several times smaller than the deeper indentation. The choice of the least invasive method for nanostructure-assisted drug delivery is crucial for possible applications in medicine. Therefore, the results presented in this work might be helpful in efficient and safe drug delivery with nanomaterials.

将货物递送至生物细胞的高效且非侵入性技术是生物医学研究的焦点，因为它们对于靶向药物治疗具有巨大的潜在重要性。因此，人们正在努力研究使用纳米基生物相容性材料作为系统的特性，以促进这项任务，同时确保细胞膜适当的自密封。在这里，我们应用转向分子动力学（SMD）技术研究了纳米锥的压痕和缩回对磷脂膜的影响。我们的结果表明，退出过程直接取决于纳米锥的初始位置。如果从较大深度开始抽出，则平均力和功要显着得多。这一结果归因于纳米锥和膜分子的脂质尾部之间更强的疏水相互作用。此外，当压头从较低的初始深度开始时，从膜上去除的脂质数量比较深的压痕小几倍。选择侵入性最小的纳米结构辅助药物输送方法对于医学中的可能应用至关重要。因此，这项工作中提出的结果可能有助于纳米材料高效、安全的药物输送。