This research studies graphene quantum dots (GQDs) adsorption on Staphylococcus aureus surface protein G (SasG) using the molecular dynamics simulation method that in addition to investigating various aspects of adsorption, including edge and surface effects of GQDs, and effects of orientation and size of GQDs, proposes a new study method in edge effects studies. Through our simulations to find edge effects, we found that even if GQD approaches the protein with its edges, GQDs' edges are not freely adsorbed on the protein because when the particles interact with each other, GQD rotates and then adsorbs the protein with its surface; therefore, GQD having initial velocity was applied to the protein to force the protein to interact with GQDs' edges to find both surface and edge effects. This is a new way of investigating that we propose to study edge effects in the molecular dynamics simulation method.

中文翻译：

---

金黄色葡萄球菌表面蛋白 G 上石墨烯量子点的机械负载：分子动力学研究

本研究研究石墨烯量子点 (GQDs) 在金黄色葡萄球菌上的吸附表面蛋白G（SasG）使用分子动力学模拟方法，除了研究吸附的各个方面，包括GQDs的边缘和表面效应，以及GQDs的方向和尺寸的影响外，还提出了一种新的边缘效应研究方法。通过模拟寻找边缘效应，我们发现即使 GQD 以其边缘接近蛋白质，GQD 的边缘也不会自由吸附在蛋白质上，因为当粒子相互作用时，GQD 会旋转，然后通过其表面吸附蛋白质; 因此，将具有初始速度的 GQD 应用于蛋白质，以迫使蛋白质与 GQD 的边缘相互作用，以发现表面和边缘效应。这是我们在分子动力学模拟方法中提出的研究边缘效应的一种新的研究方式。