Asphalt pavement has been widely used in the world. As the main components of asphalt pavement, the asphalt binder is crucial to the service performance and life of the road. In the past decades, numerous studies were conducted on technical performance, aging, and modification of the asphalt binder. With the development of modern technology, it was discovered that the microscopic properties, aging mechanism, and modification mechanism of the asphalt binder affect the macroscopic performance of asphalt pavement significantly. As a new emerging powerful numerical tool, the molecular dynamics (MD) simulation has been developed to study the asphalt binder material from a micro perspective. Based on the previous studies, some average asphalt binder models, fractional asphalt binder models, aged asphalt binder models, and modifier models were proposed by many researchers, which have made remarkable progress in asphalt studies; the microproperties, aging mechanism, and modification mechanism of the asphalt binder can also be analyzed using the MD simulation. Overall, the state-of-the-art review provides a comprehensive view for the readers to better understand the development, establishment, and application of the asphalt molecular model.