Protein Chemical Shift Tensor Calculation with Bond Polarization Theory [Elektronische Ressource] : A New Approach for the Study of Orientation and Dynamics in Biological Systems / Igor Jakovkin. Betreuer: B. Luy

Protein Chemical Shift Tensor Calculation withBond Polarization Theory: A New Approach forthe Study of Orientation and Dynamics inBiological SystemsZur Erlangung des akademischen Grades einesDOKTORS DER NATURWISSENSCHAFTEN(Dr. rer. nat.)Fakultät für Chemie und BiowissenschaftenKarlsruher Institut für Technologie (KIT) – UniversitätsbereichgenehmigteDISSERTATIONvonDipl.-Biochem. Igor Jakovkinaus St.-PetersburgDekan: Prof. Dr. Stefan BräseReferent: Prof. Dr. Burkhard LuyKorreferent: Prof. Dr. Anne S. UlrichTag der mündlichen Prüfung: 14. 07. 2011Table of Contents Table of Contents Table of contents I Overview and scope of this study 1 1. Introduction 4 1.1 Nuclear magnetic resonance spectroscopy ........................................................... 4 1.2 Chemical shift tensor ............................................................................................. 5 1.3 Spin-lattice and spin-spin relaxation times........................................................... 10 1.4 Dipolar coupling ................................................................................................... 12 1.5 Residual dipolar coupling ..................................................................................... 13 2. Protein chemical shift calculation 15 2.1 Ab initio route to chemical shift tensors and its limits ........................................... 15 2.2 Bond polarization theory ...................................