分子表面是在分子研究當中與藥物開發或是計算化學反應時常會使用的資料，如分子對接是分子表面研究常使用到的一種技術，用於測試小分子藥物或是蛋白藥物對於分子表面是否會產生結合。而該技術所得到的結果基本上都是建立在分子表面的構型是正確無誤。由此可見如何計算出接近於真實狀況的分子表面模型尤為重要。
本實驗以遊戲產業當中相當熱門的遊戲引擎”Unity”為基礎，嘗試性開發一款分子檢視軟體。同時也具備分子表面積的計算。
遊戲引擎為了加速遊戲開發將遊戲當中會使用的數學原理或是幾何圖形整合而優化，本意是為了方便開發人員，但是同時也給了對於程式不了解但想做遊戲的人一個機會。我們也因此利用遊戲引擎本身對於擅長數學計算以及幾何圖形處理得優點來建立複雜的分子模型。
當中我們專注於分子對接當中經常會使用的solvent excluded surface (SES) 進行計算，藉由輸入我們從X-ray晶體成像與核磁共振得到的原子座標檔案(PDB)，我們可以製作出高解析度的分子模型。且不靠複雜的微分幾何等相關的數學原理。最終經由”MSMS”，一塊可信度高，且同樣具有計算SES表面積的軟體進行比較，最終計算的面積可以與MSMS比較達到相對誤差小於1%的相似度。

Molecular surface is kind of data using heavily in drug developing, binding energy calculation , molecular dynamic simulation or Molecular Docking , and all these methods need a correctly surface as input file. It means that how to build a correct molecular surface is essential to lots of research methods. By using a game engine “Unity”, which good at numerical calculation and geometric model building, our program build a high resolution solvent excluded surface (SES) model by input the PDB file from X-ray crystal or NMR. Unlike other program deal mesh with differential geometry, we use the simple idea and basic function in Unity to build molecular surface, and calculate the value of surface area.The relative error of surface area between “MSMS” which is also a program can calculate SES surface, and our program is now less than 1%.

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