Computational Aspects of the Study of Biological Macromolecules by Nuclear Magnetic Resonance Spectroscopy

1. Without Computers — No Modern NMR.- 2. Parametric Estimation in 1-D, 2-D, and 3-D NMR.- 3. Computational Aspects of Multinuclear NMR Spectroscopy of Proteins at NMRFAM.- 4. Principles of Multidimensional NMR Techniques for Measurement of J Coupling Constants.- 5. Comparision of the NMR and X-Ray Structures of Hirudin.- 6. The Application of the Linear Prediction Principle to NMR Spectroscopy.- 7. NMR Data Processing and Structure Calculations Using Parallel Computers.- 8. Software Approaches for Determination of 3-Dimensional Molecular Structures from Multi-Dimensional NMR.- 9. Applicability and Limitations of Three-Dimensional NMR Spectroscopy for the Study of Proteins in Solution.- 10. The Role of Selective Two-Dimensional NMR Correlation Methods in Supplementing Computer-Supported Multiplet Analysis by MARCO POLO.- 11. Application of Maximum Entropy Methods to NMR Spectra of Proteins.- 12. Pattern Recognition in Two-Dimensional NMR Spectra of Proteins.- 13. The Application and Development of Software Tools for the Processing and Analysis of Heteronuclear Multi-Dimensional NMR Data.- 14. Distance Geometry in Torsion Angle Space: New Developments and Applications.- 15. Structure Determination by NMR: The Modeling of NMR Parameters as Ensemble Averages.- 16. Time Averaged Distance Restraints in NMR Based Structural Refinement.- 17. Analysis of Backbone Dynamics of Interleukin-1?.- 18. A New Version of DADAS (Distance Analysis in Dihedral Angle Space) and Its Performance.- 19. An Amateur Looks at Error Analysis in the Determination of Protein Structure by NMR.- 20. Structural Interpretation of NMR Data in the Presence of Motion.- 21. New Interactive and Automatic Algorithms for the Assignment of NMR Spectra.- 22. Outline of a Computer Program for the Analysis ofProtein NMR Spectra.- 23. Assignment of the NMR Spectra of Homologous Proteins.- 24. Incorporation of Internal Motion in NMR Refinements Based on NOESY Data.- 25. Refinement of Three-Dimensional Protein and DNA Structures in Solution from NMR Data.- 26. How to Deal with Spin-Diffusion and Internal Mobility in Biomolecules. A Relaxation Matrix Approach.- 27. Interactive Computer Graphics in the Assignment of Protein 2D and 3D NMR Spectra.- 28. Determination of Large Protein Structures from NMR Data: Definition of the Solution Structure of the TRP Repressor.- 29. Interpretation of NMR Data in Terms of Protein Structure: Summary of a Round Table Discussion.- 30. Fast Calculation of the Relaxation Matrix.- 31. NMR Structures of Proteins Using Stereospecific Assignments and Relaxation Matrix Refinement in a Hybrid Method of Distance Geometry and Simulated Annealing.- 32. A Critique of the Interpretation of Nuclear Overhauser Effects of Duplex DNA.- 33. Improvement in Resolution with Nonlinear Methods Applied to NMR Signals from Macromolecules.- 34. STELLA and CLAIRE: A Seraglio of Programs for Human-Aided Assignment of 2D 1H NMR Spectra of Proteins.- 35. MolSkop: Towards NMR Molecular Scope.- 36. Ribonuclease H: Full Assignment of Backbone Proton Resonances with Heteronuclear 3D NMR and Solution Structure.- 37. Sampling Properties of Simulated Annealing and Distance Geometry.- 38. Participants.- 39. Index.