金纳米颗粒（Au-NPs）长期以来一直被用于靶向癌细胞。已经提出了不同的方法在癌症患者中利用Au-NPs。我们构建了正常和癌细胞膜，以模拟Au-NP进入并了解其如何穿透癌细胞膜。我们在正常和癌细胞膜模型上使用分子动力学模拟（MDS）进行了150 ns的模拟。同时，我们使用MDS制备了半径为16 nm的球形（16 nm半径）的表面带柠檬酸盐的Au-NP，模拟了100 ns。最后，我们将Au-NP靠近膜并在7.7 ns的MDS过程中以1000 kJ mol-1 nm-1的力常数移动它。我们分析了存在和不存在Au-NP的膜，并比较了正常和癌细胞膜。结果表明，正常细胞膜比癌细胞膜更稳定。此外，Au-NP在脂双层区域内运动时形成了孔道，促进了水和离子的进入。这些孔道是Au-NP载药化疗药物在癌症治疗中增强反应的原因。版权所有© 2023 Elsevier Ltd. 保留所有权利。

Gold nanoparticles (Au-NPs) have been used for a long time to target cancer cells. Different modalities have been suggested to utilize Au-NPs in cancer patients. We construct both normal and cancer cell membranes to simulate the Au-NP entry to understand better how it can penetrate the cancer cell membrane. We use molecular dynamics simulation (MDS) on both normal and cancer cell membrane models for 150 ns. At the same time, we prepared the Au-NP of spherical shape (16 nm radius) capped with citrate using MDS for 100 ns. Finally, we added the Au-NP close to the membranes and moved it using 1000 kJ mol-1 nm-1 force constant during the 7.7 ns MDS run. We analyzed the membranes in the presence and absence of the Au-NP and compared normal and cancer membranes. The results show that normal cell membranes have higher stability than cancer membranes. Additionally, Au-NP forms pore in the membranes that facilitate water and ions entry during the movement inside the lipid bilayer region. These pores are responsible for the enhanced response of Au-NP-loaded chemotherapeutic agents in cancer treatment.Copyright © 2023 Elsevier Ltd. All rights reserved.