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以遊戲開發介面計算分子表面
Thesis

以遊戲開發介面計算分子表面

陳威仁
Masters, 國立清華大學, 分子醫學研究所
2016

Abstract

分子表面 遊戲引擎 molecular surface game engine
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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