In recent years, the molecular modeling method has become vital in developing and designing more suitable organic corrosion inhibitors (CI) to protect metal surfaces in pipelines. An in-depth study of organic corrosion inhibitors' electronic properties and behavior in protecting metal surfaces alongside experimental procedures offers a crucial understanding of their corrosion inhibition mechanism. That said, this review summarizes the findings of several recent molecular dynamics (MD) simulation and density functional theory (DFT) calculation studies on Gemini surfactant corrosion inhibition activities from 2019 to 2022. Their findings supported the close agreement between the Gemini surfactant CI's empirical results with the computational data, indicating the importance of computer simulation in predicting the surfactant's role as a CI. This review article also highlights the principle of MD simulation and DFT calculation in corrosion systems in the presence of Gemini surfactant CI. The methods and parameters used to explain the Gemini surfactant inhibition efficiency and the suitability of Gemini surfactant as a CI are also presented. © 2022 Elsevier B.V.