Density Functional Theory Applied to Copper Proteins

  1. Introduction and historical background
  2. Methods
  3. Force field parameters from quantum chemical calculations
  4. Applications of density functional theory
  5. Reaction mechanisms
  6. Copper proteins: azurin
  7. Magnetic interactions in copper proteins and copper complexes
  8. UV/VIS spectra of copper complexes
  9. QM/MM approach: active site geometries of copper proteins

PhD thesis Marcel Swart