Antifreeze　protein　(AFP)　can　inhibit　the　growth　of　ice　crystals　to　protect　organisms　from　freezing　damage,　and　demonstrates　broad　application　prospects　in　food　industry.　Antifreeze　peptides　(AFPP)　are　specific　peptides　with　functional　domains　showing　antifreeze　activity　in　AFP.　Bioinformatics-based　molecular　simulation　technology　can　more　accurately　explain　the　properties　and　mechanisms　of　biological　macromolecules.　Therefore,　the　binding　stability　of　antifreeze　peptides　and　antifreeze　proteins　(AFP(P))　to　ice　and　the　molecular-scale　growth　kinetics　of　ice　were　analyzed　by　molecular　simulation,　which　can　make　up　for　the　limitations　of　experimental　technology.　This　review　concludes　the　molecular　simulation-based　research　in　the　inhibition＇s　study　of　AFP(P)　on　ice　growth,　including　sequence　prediction,　structure　construction,　molecular　docking　and　molecular　dynamics　(MD)　studies　of　AFP(P)　on　ice　applications　in　growth　inhibition.　Finally,　the　review　prospects　the　future　direction　of　designing　new　antifreeze　biomimetic　materials　through　molecular　simulation　and　machine　learning.　The　information　presented　in　this　paper　will　help　enrich　our　understanding　of　AFPP.　©　2022