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DFT study of the electronic structure of neutral, cationic and anionic states of DNA: role of the phosphate backbone.January 2005 (has links)
Chan Sze-ki. / Thesis submitted in: December 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references (leaves 73-76). / Abstracts in English and Chinese. / ABSTRACT (English Version) --- p.iii / ABSTRACT (Chinese Version) --- p.iv / ACKNOWLEDGEMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF TABLES --- p.viii / LIST OF FIGURES --- p.xi / Chapter CHAPTER 1 --- INTRODUCTION / Chapter 1.1. --- Structure of Deoxyribonucleic acid (DNA) / Chapter 1.1.1. --- Configuration and Conformation of Deoxyribonucleic acid (DNA) --- p.1 / Chapter 1.1.2. --- Torsion Angle --- p.2 / Chapter 1.1.3. --- Base Pairing --- p.5 / Chapter 1.2. --- DNA Damage --- p.6 / Chapter 1.3. --- The Objective of this Project --- p.11 / Chapter CHAPTER 2 --- theory and Computational Details / Chapter 2.1. --- Computational Theory / Chapter 2.1.1. --- Density Functional Theory (DFT) --- p.12 / Chapter 2.1.2. --- Closed-shell and Open-shell Determinantal Wavefunctions --- p.13 / Chapter 2.1.3. --- Calculation Method --- p.13 / Chapter 2.1.4. --- Basis Set Details --- p.14 / Chapter 2.2. --- Ionization Potential and Electron Affinity --- p.15 / Chapter 2.3. --- Charge Distribution --- p.16 / Chapter 2.4. --- Molecular Orbital --- p.16 / Chapter 2.5. --- Computation Details in this Project / Chapter 2.5.1. --- Calculation Method --- p.17 / Chapter 2.5.2. --- Studied Model --- p.17 / Chapter CHPATER 3 --- Results and Discussion / Chapter 3.1. --- Neutral State / Chapter 3.1.1. --- Bond Length --- p.19 / Chapter 3.1.2. --- Torsion Angle of DNA backbone --- p.19 / Chapter 3.1.3. --- Sugar Ring Puckering Mode --- p.25 / Chapter 3.1.4. --- Natural Population Analysis (NAP) --- p.28 / Chapter 3.1.5. --- Molecular Orbitals --- p.31 / Chapter 3.2. --- Cationic State / Chapter 3.2.1. --- Ionization Potential --- p.33 / Chapter 3.2.2. --- Bond Length --- p.34 / Chapter 3.2.3. --- Backbone Torsion Angles --- p.38 / Chapter 3.2.4. --- Puckering Mode of Sugar Ring --- p.40 / Chapter 3.2.5. --- Charge Distribution --- p.43 / Chapter 3.2.6. --- Molecular Orbitals --- p.43 / Chapter 3.2.7. --- Summary --- p.47 / Chapter 3.3. --- Anionic State / Chapter 3.3.1. --- Ionization Potential --- p.51 / Chapter 3.3.2. --- Bond Lengths --- p.52 / Chapter 3.3.3. --- Torsion Angles of Backbone --- p.54 / Chapter 3.3.4. --- Sugar Ring Puckering Mode --- p.54 / Chapter 3.3.5. --- Charge Distribution --- p.58 / Chapter 3.3.6. --- Molecular Orbital --- p.63 / Chapter 3.3.7. --- Summary --- p.66 / Chapter CHAPTER 4 --- CONCLUSION AND FUTURE WORK / Chapter 4.1. --- Conclusion --- p.68 / Chapter 4.2. --- Future Work --- p.71 / REFERENCE --- p.73
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Viral dUTPases recombinant expression, purification, and substrate specificity /Björnberg, Olof. January 1995 (has links)
Thesis (doctoral)--Lund University, 1995.
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Viral dUTPases recombinant expression, purification, and substrate specificity /Björnberg, Olof. January 1995 (has links)
Thesis (doctoral)--Lund University, 1995.
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Prediction of Post Mortem Interval from Degradation of Endogenous Nucleotides in Human SubjectsWilliams, John Burgess 04 1900 (has links)
High Performance Liguid Chromatography was used to measure degradation of nucleotides in human cadavers for the purpose of prediction of post mortem interval. Endogenous nucleotides were extracted from integumentary tissue of six(6) human cadavers using six percent(6%) tricholoacetic acid. Linear regression statistical techniques were used to determine linearity of degradation of various nucleotide pools.
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Novel macrocycles derived from nucleosidesMunoz, Noelia Calcerrada January 2000 (has links)
No description available.
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The effects of protein associations on pyrimidine deoxyribonucleotide biosynthesisMcGaughey, Kathleen M. 29 November 2001 (has links)
The faithful replication of DNA depends on the appropriate balance of DNA
precursors. From studies conducted in bacteriophage T4, models for
deoxyribonucleotide biosynthesis producing pools appropriate for DNA replication
have made it possible to understand more complex systems. A portion of that body
of evidence supports the concept that deoxyribonucleotide biosynthesis for
bacteriophage T4 is carried out by an association of enzymes and other cellular
components in a complex called the dNTP synthetase complex. This dissertation
explores potential direct protein-protein interactions within this complex for the
preparation of pyrimidine deoxyribonucleotides.
Direct associations for enzymes involved in pyrimidine deoxyribonucleotide
biosynthesis were examined by affinity chromatography. It was determined that there
was a significant direct relationship between T4 thymidylate synthase and T4 dCMP
deaminase, between T4 dCTPase/dUTPase and T4 dCMP deaminase as well. The
interaction between thymidylate synthase and dCMP deaminase was significantly
influenced by the presence of dCTP, a positive effector of dCMP deaminase.
Furthermore, protein associations changed the kinetic character of pyrimidine
deoxyribonucleotide production. T4 dCTPase/dUTPase, a member of the dNTP
synthetase complex, significantly alters the kinetic nature of thymidylate synthase by
working with thymidylate synthase in a reciprocal relationship. T4 single-stranded
DNA binding protein, a member of the replication complex, alters the activity of
thymidylate synthase as well. Attempts to isolate a kinetically coupled complex from
two or more constituent proteins of the dNTP synthetase complex were frustrated by
protein degradation to fragments under 10 kDa in size.
Pyrimidine deoxyribonucleotide synthesis is located between the significant
energy investment of ribonucleotide reductase and phosphate attachments by kinases
to prepare the deoxyribonucleotide molecules for DNA replication. In bacteriophage
T4, intermediate reactions are driven by mass action but are modulated by subtleties
including direct protein associations and the presence of small molecules that
influence enzyme function. Through these and potentially similar controls, pools of
deoxyribonucleotides are prepared and delivered in a timely, balanced manner to the
DNA replication apparatus. / Graduation date: 2002
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Exploring structural diversity in nucleoside and nucleic acid drug designO'Daniel, Peter Ivo. January 2005 (has links)
Thesis (Ph. D.)--Chemistry and Biochemistry, Georgia Institute of Technology, 2006. / Barefield, E. Kent, Committee Member ; Beckham, Haskell W., Committee Member ; Doyle, Donald F., Committee Member ; Weck, Marcus, Committee Member ; Seley, Katherine L., Committee Chair.
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Synthesis and characterization of seven thiophosphate analogs of cyclic diguanosine monophosphateZhao, Jianwei, January 2009 (has links)
Thesis (Ph. D.)--Rutgers University, 2009. / "Graduate Program in Chemistry and Chemical Biology." Includes bibliographical references.
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Sequence studies in deoxyribonucleic acidOrmondt, Hans Van. January 1974 (has links)
Proefschrift--Rijksuniversiteit te Leiden.
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Finding functions for novel and orphan arabidopsis genes : the EST advantage /Mylne, Joshua Scott. January 2001 (has links) (PDF)
Thesis (Ph. D.)--University of Queensland, 2002. / Includes bibliographical references.
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