Advances in Quantum Chemistry Theoretical Studies of the Interaction of Radiation with Biomolecules 1st Edition by John Sabin 0120348527 9780120348527

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ISBN 10: 0120348527

ISBN 13: 9780120348527

Author: John R. Sabin

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

* publishes articles, invited reviews and proceedings of major international conferences and workshops
* written by leading international researchers in quantum and theoretical chemistry
* highlights important interdisciplinary developments

Advances in Quantum Chemistry Theoretical Studies of the Interaction of Radiation with Biomolecules 1st Table of contents:

Chapter 1. Theoretical Studies of the Interaction of Radiation with Biomolecules
References

Chapter 2. Free-Radical-Induced DNA Damage as Approached by Quantum-Mechanical and Monte Carlo Calculations

1. Introduction

2. The various types of DNA damage

3. DNA damage by ionizing radiation-general aspects and modeling

4. Pattern of •OH attack on DNA

5. Ionization potentials and electron affinities of the nucleobases (reduction potentials)

6. Hole and electron transfer through DNA

7. Tautomerization and isomerization reactions of DNA radicals

8. Regioselectivity of •OH attack on the nucleobases

9. Selectivity of free-radical attack at the sugar moiety

10. Reactions of alkyl radicals

11. Reduction potentials of DNA radicals

12. Assignment of transients by quantum-chemical calculations of their electronic transitions

13. DNA stability and repair
    References

Chapter 3. Energy Deposition Models at the Molecular Level in Biological Systems

1. Introduction

2. Cross sectional data

3. Monte Carlo simulation

4. Conclusions
   References

Chapter 4. DFT Treatment of Radiation Produced Radicals in DNA Model Systems

1. Introduction

2. Electron affinities of DNA bases (valence and diffuse states) [11]

3. Effect of base pairing and proton transfer [12,13]

4. Electron induced dehalogenation reactions of halouracils and effect of base pairing [14,15]

5. Hydrogen atom loss in pyrimidine DNA bases [16,17]

6. Electron induced DNA strand breaks [18]

7. Energetics of base release in nucleoside anion radicals [90]
   References

Chapter 5. Computational Studies of Radicals Relevant to Nucleic Acid Damage

1. Introduction

2. Computational methods

3. Nucleobase cation radicals

4. Nucleobase radicals

5. Deoxyribose and ribose radicals

6. Conclusions and outlook
   Acknowledgements
   References

Chapter 6. Radical Cations of the Nucleic Bases and Radiation Damage to DNA: Ab Initio Study

1. Introduction

2. Computational methods

3. Isolated DNA bases

4. Clusters of DNA bases

5. Conclusion
   Acknowledgements
   References

Chapter 7. Charge Exchange and Fragmentation in Slow Collisions of He2+ with Water Molecules

1. Introduction

2. Experimental methods

3. Theoretical approach

4. Experimental and theoretical results

5. Conclusions
   Acknowledgements
   References

Chapter 8. How Very Low-Energy (0.1-2 eV) Electrons Cause DNA Strand Breaks

1. Introduction

2. Where do very low-energy electrons attach to DNA and what bonds are broken?

3. Methods used to characterize the energies of the metastable anions

4. Summary
   Acknowledgements
   References

Chapter 9. Electron-Driven Molecular Processes Induced in Biological Systems by Electromagnetic and Particle Radiation

1. Introduction

2. Electron-impact experiments in biological environments: Current state of the art

3. Recent theoretical modelling of resonant states in biomolecules

4. The present approach: The symmetry adapted-single centre expansion (SA-SCE) method

5. The present results on gas-phase biomolecules

6. Conclusions
   Acknowledgements
   References

Chapter 10. Electron Attachment to DNA Base Complexes

1. Overview

2. Introduction

3. Experimental methods

4. Theoretical methods

5. Covalent bound anions

6. Dipole-bound anions

7. AISE systems

8. Summary and future directions
   Acknowledgements
   References

Chapter 11. Accelerating Multiple Scattering of Electrons by Ion Impact: Contribution to Molecular Fragmentation

1. Introduction

2. Fast electron emission and Fermi-shuttle acceleration

3. First experimental indications-two step processes

4. Theoretical considerations

5. Higher order electron scattering sequences

6. Conclusions and outlook
   Acknowledgements
   References

Chapter 12. Total Electron Stopping Powers and CSDA-Ranges from 20 eV to 10 MeV Electron Energies for Biological Applications

1. Introduction

2. Theory

3. Calculated results and discussion

4. Concluding remarks
   References

Chapter 13. The Influence of Stopping Powers upon Dosimetry for Radiation Therapy with Energetic Ions

1. Introduction

2. Stopping power

3. I values for water and air

4. Stopping power ratios for dosimetry

5. Discussion

6. Conclusions
   Acknowledgement
   References

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