Density Functional Theory Applied to Copper Proteins

• Period: February 1998 - May 2002
• Date of ceremony (defense): September 10, 2002
• Promotores (supervisors): Prof. Dr. H.J.C. Berendsen^†, Prof. Dr. G.W. Canters, Prof. Dr. J.G. Snijders^†
• Reading committee: Prof. Dr. B.W. Dijkstra, Prof. Dr. K. Lammertsma, Prof. Dr. A.E. Mark
• Paranimfen: Rob Zijlstra and Ferdinand Grozema

Contents

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

• Stellingen , Preface , Appendices , References
• Summary, Samenvatting
• The complete thesis can be found here