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

Front Matter....Pages i-x
Without Computers — No Modern NMR....Pages 1-25
Parametric Estimation in 1-D, 2-D, and 3-D NMR....Pages 27-38
Computational Aspects of Multinuclear NMR Spectroscopy of Proteins at NMRFAM....Pages 39-50
Principles of Multidimensional NMR Techniques for Measurement of J Coupling Constants....Pages 51-56
Comparison of the NMR and X-Ray Structures of Hirudin....Pages 57-65
The Application of the Linear Prediction Principle to NMR Spectroscopy....Pages 67-85
NMR Data Processing and Structure Calculations Using Parallel Computers....Pages 87-103
Software Approaches for Determination of 3-Dimensional Molecular Structures from Multi-Dimensional NMR....Pages 105-126
Applicability and Limitations of Three-Dimensional NMR Spectroscopy for the Study of Proteins in Solution....Pages 127-150
The Role of Selective Two-Dimensional NMR Correlation Methods in Supplementing Computer-Supported Multiplet Analysis by MARCO POLO....Pages 151-162
Application of Maximum Entropy Methods to NMR Spectra of Proteins....Pages 163-174
Pattern Recognition in Two-Dimensional NMR Spectra of Proteins....Pages 175-190
The Application and Development of Software Tools for the Processing and Analysis of Heteronuclear Multi-Dimensional NMR Data....Pages 191-198
Distance Geometry in Torsion Angle Space: New Developments and Applications....Pages 199-208
Structure Determination by NMR: The Modeling of NMR Parameters as Ensemble Averages....Pages 209-217
Time Averaged Distance Restraints in NMR Based Structural Refinement....Pages 219-225
Analysis of Backbone Dynamics of Interleukin-1β....Pages 227-231
A New Version of DADAS (Distance Analysis in Dihedral Angle Space) and Its Performance....Pages 233-251
An Amateur Looks at Error Analysis in the Determination of Protein Structure by NMR....Pages 253-267
Structural Interpretation of NMR Data in the Presence of Motion....Pages 269-277
New Interactive and Automatic Algorithms for the Assignment of NMR Spectra....Pages 279-290
Outline of a Computer Program for the Analysis of Protein NMR Spectra....Pages 291-302
Assignment of the NMR Spectra of Homologous Proteins....Pages 303-316
Incorporation of Internal Motion in NMR Refinements Based on NOESY Data....Pages 317-330
Refinement of Three-Dimensional Protein and DNA Structures in Solution from NMR Data....Pages 331-347
How to Deal with Spin-Diffusion and Internal Mobility in Biomolecules. A Relaxation Matrix Approach....Pages 349-359
Interactive Computer Graphics in the Assignment of Protein 2D and 3D NMR Spectra....Pages 361-362
Determination of Large Protein Structures from NMR Data: Definition of the Solution Structure of the TRP Repressor....Pages 363-374
Interpretation of NMR Data in Terms of Protein Structure....Pages 375-389
Fast Calculation of the Relaxation Matrix....Pages 391-394
NMR Structures of Proteins Using Stereospecific Assignments and Relaxation Matrix Refinement in a Hybrid Method of Distance Geometry and Simulated Annealing....Pages 395-408
A Critique of the Interpretation of Nuclear Overhauser Effects of Duplex DNA....Pages 409-420
Improvement in Resolution with Nonlinear Methods Applied to NMR Signals from Macromolecules....Pages 421-425
STELLA and CLAIRE: A Seraglio of Programs for Human-Aided Assignment of 2D 1H NMR Spectra of Proteins....Pages 427-437
MolSkop: Towards NMR Molecular Scope....Pages 439-443
Ribonuclease H: Full Assignment of Backbone Proton Resonances with Heteronuclear 3D NMR and Solution Structure....Pages 445-450
Sampling Properties of Simulated Annealing and Distance Geometry....Pages 451-455
Back Matter....Pages 457-464