臺灣博碩士論文加值系統

在生命科學領域中，因為核磁共振能夠解分子結構之緣故，此技術已經成為近年來最重要之解蛋白質結構技術之一。生物體內蛋白質之功能取決於其結構以及組成氨基酸之化學特性，因此對於一個已經經過定序且解出結構的蛋白質，科學家便可以推論其功能。
然而，核磁共振解結構的技術中，實驗之資料分析不但況日耗時而且需要人力，在蛋白質體學蓬勃發展之際，此一資料分析之過程便成為阻礙發展之瓶頸。一般而言，我們將實驗做出來的雜亂結果利用我們開發的演算法分成數個自旋系統。本論文將對於將實驗結果初步之資料進行分析，並將其標定在蛋白質骨幹系統之上。將一個禮拜的工作時程縮短為數秒。

NMR spectroscopy is one of the popular experiments to determine protein structures. An important stage of protein structure determination by using NMR is protein backbone resonance assignment (or backbone assignment for short). Due to the messiness and disorder of NMR spectral data, backbone assignment is usually a tedious and time-consuming manual work. This raises a great interest in developing an efficient and automatic method to perform backbone assignment.
NMR spectral data is usually transferred into spin systems. Biologists have to assign these spin systems into the protein sequence’s backbone. We propose an iterative algorithm which can speed up the data analysis step and get the result with accuracy.

Chapter 1 Introduction 6
1.1 Preview 6
1.2 Motivation 6
Chapter 2 Proteins 8
2.1 DNA and Protein 8
2.1.1 Introduce to Proteins 9
2.2 Protein Structure 10
2.2.1 X-ray 11
2.2.2 NMR 12
2.3 The Foundation of NMR 14
2.3.1 Spin and Atoms 14
2.3.2 Isotope 17
2.3.3 NMR Sample Preparation 17
2.3.4 Chemical Shift 18
2.3.5 NMR spectroscopy 20
2.3.6 Backbone Assignment 26
2.4 Problem Definition 26
2.4.1 HSQC、HNCACB、CBCACONH Data Definition 27
2.4.2 Spin System 27
2.4.3 Group Clustering 28
2.4.4 Match in a Group 29
2.4.5 Link 30
2.4.6 Problem in reality 31
Chapter 3 Literature review 32
3.1 General Steps 32
3.2 TATAPRO 34
3.2.1 Distribution of chemical shifts in BMRB 34
Chapter 4 Research methods and program structure 36
4.1 Methodology 36
4.2 Group 37
4.2.1 Group HNCACB 38
4.2.2Group CACB(CO)NH 38
4.2.3 Generate spin system 39
4.3 Link 39
4.3.1 Put spin system into protein sequence 39
4.3.2 Link the spin system 39
4.3.3 Assign link segment 40
4.4 Interactively procedure 41
4.4.1 Link with remove spin system 41
4.4.2Iterative process 41
Chapter 5 Implementation and Experiment 44
5.1 Experiment with real wet lab data. 44
Chapter 6 Summary 47

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