Nuclear Magnetic Resonance and Biomolecular Structure

Easy to read and well balanced between theory and practice, this book offers a concise, state-of-the-art report on conformational studies of biomolecules by two- and three-dimensional NMR spectroscopy. Carefully selected examples illustrate the analyses of biomolecular structures (particularly proteins and nucleic acids) and dynamic processes. They are a great help to the reader in critically evaluating and interpreting the results of these studies.

Table of Contents:
Part 1 Structural NMR studies - from one to multidimensional frequency spectra: the Fourier transform (FT) revolution; mono-dimensional FT-NMR; from 1D to 2D NMR - scalar correlation spectroscopy; sampling frequency and sensitivity; lineshape and frequency discrimination; F1 quadrature detection and absorbtion mode; correlation in 2D spectra; quantum mechanical description; product operators; product operators algebra; the COSY experiment; longitudinal relaxation effects; the rationale of 2D NMR strategy; size, shape and constituents of biopolymers and NMR; structural perspectives; similarity theorem; shift theorem; convolution theorem; power theorem. Part 2 Frontiers in NMR of paramagnetic molecules - 1H NOE and related experiments: the theory of NOE; examples of 1H NOE's in paramagnetic molecules; non-scalar magnetization transfer in 2D experiments; NOESY and EXSY experiments; perspectives in paramagnetic systems. Part 3 3D NMR spectroscopy in high resolution NMR: limits of 2D spectroscopy; construction scheme of 3D experiments; classification of peaks in 3D spectra; information content of 3D spectra; sensitivity of 3D spectra; practical aspect of 3D spectroscopy - non-selective approach, selective approach; extraction of information; sequential assignment; quantitative analysis - cross-relaxation rates, J-coupling constants. Part 4 Solution structure refinement using complete relaxation matrix analysis of 2D NOE experiments - DNA fragments: distance information from 2D NOE experiments; isolated spin pair approximation (ISPA); complete relaxation matrix analysis (CORMA); direct calculation of distances (DIRECT); structural refinement using COMATOSE. Part 5 NMR studies of proteins, nuclic acids and the interactions: biomolecular structures from NMR; 1H resonance assignments; distance and dihedral angle constraints; structure calculations based on geometric constraints (distance-geometry, distance bounds driven dynamics); structure refinement including energy terms (restrained energy minimization and molecular dynamics); iterative relaxation matrix approach (IRMA); theory; the IRMA cycle; protein-DNA interaction; Lac repressor headpiece structure; Lac headpiece-operator complexes; a structural model for the headpiece-operator comples. Part 6 31P and 1H 2D NMR and NOESY-distance restrained molecular dynamics methodologies for defining structure and dynamics of wild-type and mutant lac repressor operators sequence-specific variations in double helical nucleic acids: structural studies of oligonucleotides by 2D 1H NMR; restrained molecular mechanics calculations of duplex geometries. Part contents.