High Resolution EPR: Applications to Metalloenzymes and Metals in Medicine (Hardcover)

Chapter 1 Introduction....................................................................................................... 1 John R. Pilbrow HIGH-RESOLUTION EPR METHODS Chapter 2 Advanced Pulse EPR Methods for the Characterization of Metalloproteins Jeffrey Harmer, George Mitrikas, and Arthur Schweiger 1. Introduction................................................................................................. 13 2. Spin Hamiltonian ........................................................................................ 15 3. ESEEM Basics ............................................................................................ 20 4. Electron Nuclear Double Resonance (ENDOR).......................................... 40 5. Field-Swept EPR Experiments .................................................................... 52 6. Strategies and Outlook ................................................................................ 54 Chapter 3 Probing Structural and Electronic Parameters in Randomly Oriented Metalloproteins by Orientation-Selective ENDOR Spectroscopy Reinhard Kappl, Gerhard Bracic, and Jurgen Huttermann 1. Introduction................................................................................................. 64 2. Theory ......................................................................................................... 65 3. Orientation Selection in EPR and ENDOR................................................. 74 4. Examples of Applications: Iron-Sulfur Proteins......................................... 82 5. Summary ..................................................................................................... 100 Chapter 4 Molecular Sophe: An Integrated Approach to the Structural Characterization of Metalloproteins: The Next Generation of Computer SimulationSoftware Graeme R. Hanson, Christopher J. Noble, and Simon Benson 1. Introduction................................................................................................. 105 2. Molecular Sophe Computational Software Suite ........................................ 114 3. Sophe: Computational Code........................................................................ 150 4. Molecular Sophe - Examples.................................................................... 159 5. Advances in Spectral Optimization ............................................................. 167 6. Conclusions................................................................................................. 171 Chapter 5 Spin-Hamiltonian Parameters from First Principle Calculations: Theory and Application Frank Neese 1. Introduction................................................................................................. 175 2. Electronic Structure Theory of Spin-Hamiltonian Parameters .................... 177 3. Case Studies ................................................................................................ 201 4. Concluding Remarks ................................................................................... 222 IRON PROTEINS Chapter 6 EPR of Mononuclear Non-Heme Iron Proteins Betty J. Gaffney 1. EPR of Mononuclear, High-Spin Ferric Non-Heme Proteins ...................... 233 2. EPR of Mononuclear, Low-Spin Ferric Non-Heme Proteins ....................... 251 3. Radical (S = 1/2) Probes of Ferrous (S = 2) Iron ........................................ 251 Chapter 7 Binuclear Non-Heme Iron Enzymes Natasa Mitic, Gerhard Schenk, and Graeme R. Hanson 1. Introduction.................................................................................................. 269 2. Bacterial