Contents

• List of Figures
• List of Tables
• Introduction
  • Summary
• Computational Techniques
  • Density Functional Theory
  • The Kohn-Sham Equations
  • The Exchange Correlation Energy: LDA and GGA
  • Plane Waves and Pseudopotentials
  • Direct Minimisation
  • Forces
  • Supercells
  • Charged Molecules
• Preliminary Investigations
  • Introduction
  • Thymine
    • Methods
    • Results
  • • Methods
    • Results
  • Conclusion
• Acetylcholine : A Validation Study
  • Introduction
  • Methods
    • Preliminary Calculations
    • The Calculations
    • Constraints
  • Results
  • Conclusion
• Proposed Investigation of Cytochrome P450
  • Introduction
  • Mechanism of Interaction
  • Proposed Course of Investigation
  • Conclusion
• Conclusion
  • Summary
  • Discussion
  • Acknowledgements
• References
• About this document ...