近年來生物科技的進步，使得生物資料庫的資料量呈現指數性的爆炸成長；同時，高頻寬的全球資訊網際網路及電腦的高速計算能力、硬碟容量也都有巨大的進步。使得生物資訊學、計算生物學在這個時候適時的誕生了。
利用電腦對生物分子進行分子動力學模擬是現在生物醫療界一個重要的發展；蛋白質結構和功能的分析與預測、分子模型的建立與新藥的設計，這些都是計算生物學研究的重點。
許多的蛋白質三度空間結構模擬程式，也能協助進行蛋白質結構分析與電腦輔助藥物設計；因此本論文以兩種分子模擬軟體：AMBER與GROMACS， 對阿茲海默澱粉狀蛋白β胜肽片段做計算，並比較這兩套軟體模擬結果的差異。

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