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Fu Annie Yuen Yee. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2004. / Includes bibliographical references (leaves 97-108). / Abstracts in English and Chinese. / ABSTRACT (ENGLISH) --- p.iii / ABSTRACT (CHINESE) --- p.iv / ACKNOWLEDGMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF FIGURES --- p.ix / LIST OF TABLES --- p.xi / Chapter CHAPTER ONE: --- BACKGROUND INFORMATION --- p.1 / Chapter 1.1 --- Introduction --- p.1 / Chapter 1.2 --- Deoxyribonucleic Acid --- p.1 / Chapter 1.2.1 --- Nomenclature and Symbols --- p.1 / Chapter 1.2.2 --- Torsion Angles --- p.4 / Chapter 1.2.3 --- Conformation --- p.5 / Chapter 1.3 --- DNA Studies --- p.8 / Chapter 1.3.1 --- Base --- p.8 / Chapter 1.3.2 --- Base-Pair --- p.10 / Chapter 1.3.3 --- Summary --- p.11 / Chapter 1.4 --- Cisplatin Studies --- p.11 / Chapter 1.4.1 --- Reaction --- p.12 / Chapter 1.4.2 --- Cisplatin-DNA Products --- p.14 / Chapter 1.4.3 --- Summary --- p.15 / Chapter 1.5 --- Scope of This Thesis --- p.15 / Chapter CHAPTER TWO: --- COMPUTATION AND METHODOLOY --- p.17 / Chapter 2.1 --- Introduction --- p.17 / Chapter 2.2 --- Hartree-Fock Approximation --- p.17 / Chapter 2.3 --- Geometry Optimization --- p.18 / Chapter 2.4 --- Molecular Orbital (MO) Calculation --- p.20 / Chapter 2.5 --- Verification of Methodology --- p.20 / Chapter 2.5.1 --- Backbone Torsion Angles --- p.20 / Chapter 2.5.2 --- N7-N7 Distance --- p.26 / Chapter 2.5.3 --- Location of HOMO --- p.30 / Chapter 2.6 --- Summary --- p.31 / Chapter CHAPTER THREE: --- UNDERSTANDING OF THE CISPLATIN-DNA CROSSLINKS --- p.33 / Chapter 3.1 --- Introduction --- p.33 / Chapter 3.2 --- MO Analysis --- p.33 / Chapter 3.3 --- Potential Binding Sites of DNA --- p.34 / Chapter 3.3.1 --- "1,2-d(GpG) Intrastrand Crosslink" --- p.40 / Chapter 3.3.2 --- "l,2-d(ApG) Intrastrand Crosslink" --- p.40 / Chapter 3.3.3 --- "l,3-d(GpXpG) Intrastrand Crosslink" --- p.41 / Chapter 3.3.4 --- d(GpC)d(GpC) Interstrand Crosslink --- p.41 / Chapter 3.3.5 --- d(GpXpC)d(GpXpC) Interstrand Crosslink --- p.41 / Chapter 3.3.6 --- Summary --- p.42 / Chapter 3.4 --- Empirical Selection Rule --- p.44 / Chapter 3.4.1 --- Convention --- p.44 / Chapter 3.4.2 --- Selection of Potential HOMO Location (or Active Site) --- p.45 / Chapter 3.4.3 --- Selection of Potential HOMO-Nearby Active Site --- p.47 / Chapter 3.4.4 --- Applications --- p.48 / Chapter 3.5 --- Cisplatin --- p.51 / Chapter 3.6 --- Cisplatin-DNA Crosslinks --- p.52 / Chapter 3.6.1 --- "l,2-d(GpG) and l,2-d(ApG) Intrastrand Crosslinks" --- p.52 / Chapter 3.6.2 --- "l,2-d(ApG) versus l,2-d(GpA) Intrastrand Crosslinks" --- p.53 / Chapter 3.6.3 --- "l,3-d(GpXpG) Intrastrand and d(GpXpC)d(GpXpC) Interstrand Crosslinks" --- p.54 / Chapter 3.6.4 --- Platination at Terminal Positions --- p.55 / Chapter 3.7 --- Structural Parameters --- p.59 / Chapter 3.7.1 --- Optimized Geometries --- p.59 / Chapter 3.7.2 --- DNA Sequences from PDB --- p.67 / Chapter 3.7.3 --- Backbone Torsion Angles --- p.70 / Chapter 3.8 --- Summary --- p.70 / Chapter CHAPTER FOUR: --- CONCLUDING REMARKS --- p.72 / APPENDIX I BACKBONE TORSION ANGLES AND SUGAR RING CONFORMATION OF THE OPTIMIZED GEOMETRIES --- p.74 / APPENDIX II BACKBONE TORSION ANGLES OF THE EXPERIMENTAL SEQUENCES FROM NUCLEIC ACID DATABASE (NDB) --- p.82 / REFERENCES --- p.97

Tübingen, Univ., Diss., 2001. / Erscheinungsjahr an der Haupttitelstelle: 2000. Computerdatei im Fernzugriff.

Tübingen, Univ., Diss., 2001. / Erscheinungsjahr an der Haupttitelstelle: 2000. Computerdatei im Fernzugriff.

Heidelberg, Universiẗat, Diss., 2004.

Tübingen, Universiẗat, Diss., 2001. / Erscheinungsjahr an der Haupttitelstelle: 2000.

This thesis is missing pages 152 and 194, neither of which are in the other copies of this thesis. -Digitization Centre / Restricted Hartree-Fock calculations for light even-even nuclei have been carried out using simple effective interactions. The primary emphasis is on the nature of the intrinsic states, and, in particular, on the deformation of these states. In order to find the equilibrium deformations a representation of deformed cylindrically symmetric states is used. A self-consistent technique for finding the equilibrium size and shape is proposed. There is a strong secondary emphasis on the role of the effective interaction, and four rather different interactions are used. Two of these incorporate a dependence on the density on the nuclear system, and this density dependence improves the systematic behaviour of the energies and sizes of light nuclei. / Thesis / Doctor of Philosophy (PhD)

Proefschrift Universiteit van Amsterdam. / Met lit. opg. - Met samenvatting in het Nederlands.

Thesis--University of Florida. / Description based on print version record. Typescript. Vita. Includes bibliographical references (leaves 111-114).

Made available in DSpace on 2016-08-29T15:35:49Z (GMT). No. of bitstreams: 1 tese_3720_.pdf: 891755 bytes, checksum: cfb138ba0e859da4be21894caaa8da28 (MD5) Previous issue date: 2009-10-13 / Recentemente, conjuntos de bases de contração segmentada de qualidade dupla, tripla e quádrupla zeta de valência mais funções de polarização (XZP, X=D, T e Q, respectivamente) para os átomos do H até Ar foram apresentados. Neste trabalho, com o objetivo de termos uma melhor descrição das polarizabilidades, o conjunto QZP foi aumentado com funções difusas (de simetrias s e p) e funções de polarização (de simetria p, d, f e g), que foram escolhidas para maximizar a polarizabilidade média de dipolo aos níveis UHF e UMP2, respectivamente. Aos níveis de teoria HF e B3LYP, foram calculados momentos de dipolo elétrico e polarizabilidades estáticas para uma amostra de moléculas. Foram feitas comparações com dados experimentais e com resultados obtidos com um conjunto de base similar, cujas funções difusas foram otimizadas para um ânion de energia no estado fundamental.