Thesis Title: Subtitle - NMR Spectroscopy Research Group

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ii Declaration by author This thesis is composed of my original work, and contains no material previously published or written by another person except where due reference has been made in the text. I have clearly stated the contribution by others to jointly-authored works that I have included in my thesis. I have clearly stated the contribution of others to my thesis as a whole, including statistical assistance, survey design, data analysis, significant technical procedures, professional editorial advice, and any other original research work used or reported in my thesis. The content of my thesis is the result of work I have carried out since the commencement of my research higher degree candidature and does not include a substantial part of work that has been submitted to qualify for the award of any other degree or diploma in any university or other tertiary institution. I have clearly stated which parts of my thesis, if any, have been submitted to qualify for another award. I acknowledge that an electronic copy of my thesis must be lodged with the University Library and, subject to the General Award Rules of The University of Queensland, immediately made available for research and study in accordance with the Copyright Act 1968. I acknowledge that copyright of all material contained in my thesis resides with the copyright holder(s) of that material. Statement of Contributions to Jointly Authored Works Contained in the Thesis John M, Schmitz C, Park AY, Dixon NE, Huber T and Otting G (2007) Sequence-specific and stereospecific assignment of methyl groups using paramagnetic lanthanides. J Am Chem Soc 129:13749-13757. John designed new NMR experiments, recorded and assigned the spectra, and wrote the corresponding paragraphs in the paper. Schmitz designed and implemented the software to automate the assignment procedure, ran the calculations, and wrote the paragraphs ―The Program Possum‖ and the ―Automatic Assignments without EXSY Data‖. Park made the protein samples. Dixon coordinated the protein sample preparation and corrected aspects of the paper. Huber was responsible for the computational aspects of the project and the writing of corresponding sections of the paper, Otting coordinated the overall project and was responsible for the writing of the paper.
iii Schmitz C, Stanton-Cook MJ, Su XC, Otting G and Huber T (2008) Numbat: an interactive software tool for fitting Δχ-tensors to molecular coordinates using pseudocontact shifts. J Biomol NMR 41:179-189 Schmitz designed and implemented the software to automate the determination of the Δχ- tensor and wrote most of the paper except for the ―study case‖ section. Stanton-Cook was responsible of the calculation, the protein-protein modelling, the writing of the ―study case‖ and improvements of the paper. Su was responsible for improving the design of the software from an ―end-user‖ perspective. Otting and Huber were responsible for the overall project and the writing of the manuscript. Schmitz C, Vernon R, Otting G, Baker D and Huber T Protein structure determination from pseudocontact shifts using ROSETTA. Proc Natl Acad Sci U S A submitted. Schmitz designed and implemented the PCS-score into the software ROSETTA, collected experimental data sets, performed computations, and was responsible for writing the manuscript. Vernon guided the implementation of the PCS-score, ran calculations, interpreted the results, and improved the manuscript. Otting gathered experimental data sets, set up the overall project, and corrected versions of the manuscript. Baker was responsible for guiding the overall project, and for the overall manuscript. Huber designed the PCS-score, guided the overall project, and improved the paper. Statement of Contributions by Others to the Thesis as a Whole No contributions by others. Statement of Parts of the Thesis Submitted to Qualify for the Award of Another Degree None. Published Works by the Author Incorporated into the Thesis John M, Schmitz C, Park AY, Dixon NE, Huber T and Otting G (2007) Sequence-specific and stereospecific assignment of methyl groups using paramagnetic lanthanides. J Am Chem Soc 129:13749-13757. Incorporated as Chapter 2.
Page 1: Computational study of proteins wit
Page 5 and 6: v Acknowledgements I would like to
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Chapter 3 Numbat: new user-friendly
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3.4 Introduction 3.4 Introduction.
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3.5 Algorithm. 79 rhombic component
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3.6 Program Features. 81 each fitti
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3.6 Program Features. 83 A new PCS
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3.6 Program Features. 85 Carlo prot
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3.7 Study case. 87 The coordinates
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3.7 Study case. 89 illustrates how
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3.7 Study case. 91 can be used to a
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3.9 Acknowledgment. 93 variables, t
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3.10 References. 95 Galassi M, Davi
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3.11 Supporting information. 97 Zwe
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Chapter 5 Conclusion and perspectiv
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5.1 The use of PCS for structure de
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5.1 The use of PCS for structure de
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5.3 The use of PCS for protein dock
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Thesis Title: Subtitle - NMR Spectroscopy Research Group

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