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研究生: 許景添
Hsu, Ching-Tien
論文名稱: 使用分支界定法在HP模型中處理蛋白質摺疊問題之研究
A Study on Protein Folding Problem in the 3D-HP Model by Branch and Bound Algorithm
指導教授: 謝孫源
Hsieh, Sun-Yuan
學位類別: 碩士
Master
系所名稱: 電機資訊學院 - 資訊工程學系
Department of Computer Science and Information Engineering
論文出版年: 2018
畢業學年度: 106
語文別: 英文
論文頁數: 43
中文關鍵詞: 三維的HP模型生物信息學分支界定法計算生物學蛋白質摺疊問題
外文關鍵詞: 3D-HP model, Bio-informatics, Branch-and-bound approach, Computational biology, Protein folding problem
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  • 蛋白質摺疊在生物信息學和生物化學中是一個重要的問題。 其中一個被廣泛使用來處理蛋白質折疊問題的模型是HP模型。在三維的HP模型中進行蛋白質折疊的問題已經被認為是NP完全的問題,而那些被用作處理此問題的演算法大多都只是在有限的時間內尋找近似最佳解。在這篇論文中,我們提出了一個新的使用分支界定法的演算法在三維的HP模型中處理蛋白質摺疊問題,我們將我們的演算法和其他演算法比較,而我們的演算法在實驗中有非常好的成果。

    The protein folding problem(PFP) is an important issue in bioinformatics and biochemical physics. One of the most widely studied models of protein folding is the hydrophobic-polar (HP) model introduced by Dill. The PFP in the three-dimensional (3D) HP model has been shown to be NP-complete; the proposed algorithms for solving the problem can therefore only find near-optimal energy structures for most long benchmark sequences within acceptable time periods. In this paper, we propose a novel algorithm based on the branch-and-bound approach to solve the PFP in the 3D HP model; our proposed algorithm is more efficient than well-known approaches in experiments conducted with benchmark protein sequences.

    1 Introduction 1 1.1 An Overview of Protein Folding Problem .......1 1.2 3D Novel Branch-and-Bound Algorithm .......3 2 Related Works 5 2.1 Contact Interaction ...........7 2.2 PERM and nPERMh ..........8 2.3 Core-directed Chain Growth Method .......9 3 Preliminaries 12 3.1 Graph Theory ............12 3.2 Protein Folding in HP Model .........13 3.3 Coordinate System ...........16 3.4 Depth First Search ...........17 3.5 Branch and Bound ...........18 3.6 Parallel Computing ...........20 4 The Proposed Method 22 4.1 An Overview of Proposed Method .......22 4.2 Contact Checking ..........23 4.3 Sequence Evaluation ..........26 4.4 Remain Hydrophobic Restriction .......28 4.5 Cube-restricting ...........29 4.6 Main Algorithm ...........31 iv 5 Experimental Results 33 6 Conclusion 39 Bibliography 41

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