The　application　of　asphalt　materials　in　pavement　engineering　has　been　increasingly　widespread　and　sophisticated　over　the　past　several　decades.　Variations　in　the　properties　of　asphalt　binder　during　mixing,　transportation,　and　paving　can　affect　the　performance　of　asphalt　pavement.　However,　the　asphalt　material　is　a　non　homogeneous　and　complex　organic　substance,　consisting　of　various　molecules　with　widely　various　molecular　weights,　elemental　compositions,　and　structures.　This　complexity　leads　to　difficulties　for　researchers　to　clearly　and　immediately　understand　the　properties　of　asphalt　materials　and　their　variations.　The　multi-scale　research　approach　combines　macroscopic　experimental　data　and　microscopic　simulation　results　from　a　practical　engineering　perspective.　It　helps　to　improve　the　understanding　of　asphalt　materials.　The　molecular　dynamics　(MD)　simulation　proposes　a　corresponding　molecular　model　of　asphalt　material　based　on　experimental　data,　and　the　simulation　algorithm　is　able　to　derive　properties　similar　to　those　of　real　asphalt.　This　paper　provides　a　comprehensive　review　of　the　current　studies　on　MD　simulation　of　asphalt　materials,　including　modeling,　properties,　and　multi-scale　analysis.　As　a　key　part　of　the　computational　simulation,　this　paper　discusses　the　typical　asphalt　binder　and　asphalt-aggregate　interface　models　constructed　by　different　groups,　and　also　presents　their　differences　from　real　samples　and　their　feasibility　based　on　fundamental　properties.　After　the　introduction　of　molecular　models,　the　extensive　work　made　by　researchers　based　on　molecular　models　is　categorically　reviewed　and　discussed.　The　strengths　and　weaknesses　of　MD　simulation　methods　in　the　study　of　asphalt　materials　are　also　summarized　in　order　to　provide　the　reader　with　a　more　comprehensive　understanding　of　the　relevant　contents　and　to　guide　subsequent　research.