BACKGROUND Bioremediation is a biotechnology field that uses living organisms to remove contaminants from soil and water; therefore, they could be used to treat oil spills from the environment. METHODS Herein, we present a new mechanistic approach combining Molecular Docking Simulation and Density Functional Theory to modeling the bioremediation-based nanointeractions of a heterogeneous mixture of oil-derived hydrocarbons by using pristine and oxidized graphene nanostructures and the substrate-specific transport protein (TodX) from Pseudomonas putida. RESULTS The theoretical evidences pointing that the binding interactions are mainly based on noncovalent bonds characteristic of physical adsorption mechanism mimicking the "Trojan-horse effect". CONCLUSION These results open new horizons to improve bioremediation strategies in over-saturation conditions against oil-spills and expanding the use of nanotechnologies in the context of environmental modeling health and safety.

中文翻译：

---

通过使用具有石墨烯纳米结构的底物特异性传输蛋白 (TodX) 对油源烃过载的环境共暴露进行计算建模。

背景生物修复是一个生物技术领域，它使用活生物体去除土壤和水中的污染物；因此，它们可用于处理环境中的石油泄漏。方法在此，我们提出了一种新的机械方法，将分子对接模拟和密度泛函理论相结合，通过使用原始和氧化石墨烯纳米结构和底物特异性转运蛋白 (TodX) 对油衍生烃的异质混合物的基于生物修复的纳米相互作用进行建模来自恶臭假单胞菌。结果 理论证据表明结合相互作用主要基于模拟“特洛伊木马效应”的物理吸附机制的非共价键特征。