Biological Magnetic Resonance - Volume 17: Structural by N. Rama Krishna, Lawrence J. Berliner

By N. Rama Krishna, Lawrence J. Berliner

Quantity 17 of organic Magnetic Resonance (Structure Computation and Dynamics) represents major advances in the biomolecular NMR box, with emphasis on advancements throughout the contemporary years. This ebook brings jointly many of the world's premiere specialists who've supplied large management in advancing the sphere. quantity 17 is dedicated to subject matters on constitution computational tools and protein dynamics. It covers advances in molecular modeling at the foundation of spectroscopic or diffraction information, pulse sequences and computational tools for computerized project and constitution selection, constitution calculation of symmetric oligomer proteins, constitution refinement via hybrid-hybrid matrix technique from 3D NOESY-NOESY information, conformational ensemble calculations, entire leisure and conformational alternate matrix research of NOESY spectra of ligand-receptor complexes, and advances concerning field-induced residual dipolar couplings in weakly aligned macromolecules, protein dynamics from 15N and 13C leisure, and protein hydration from multinuclear leisure dispersion and intermolecular water-solute NOEs.

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118:2483. , 1993, J. Chem. Phys. 99:8063. Williamson, M. , 1992, J. Biomol. NMR 2:83. , 1977, Dynamics of Systems of Rigid Bodies, Teubner, Stuttgart. , 1993, Protein Sci. 2:1242. 2 Combined Automated Assignment of NMR Spectra and Calculation of Three-Dimensional Protein Structures Yuan Xu, Catherine H. Schein, and Werner Braun 1. INTRODUCTION The interpretation of NMR data to determine the three-dimensional structure of proteins has made significant progress in the last decade. , 1988, 1986). , 1984), isotopic labeling has opened up the method for much larger proteins and complexes (Gronenborn and Clore, 1994; Wagner, 1993).

F. van Gunsteren, P. K. Weiner, and A. J. ), Escom, Leiden, pp. 535–555. Van Gunsteren, W. , 1980, Mol. Phys. 40:1015. Van Gunsteren, W. -L. ), Elsevier, Amsterdam, pp. 463–478. Van Gunsteren, W. , 1991, Am. Inst. Phys. Conf. Proc. 239:131. Van Gunsteren, W. , 1993, in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, Vol. 2 (W. F. van Gunsteren, P. K. Weiner, and A. J. ), Escom, Leiden, pp. 3–36. Van Gunsteren, W. , and Berendsen, H. J. , 1987, Groningen Molecular Simulation (GROMOS) Library Manual, Biomos, Groningen.

3. Application of time-averaging restraining of using a penalty function that only depends on (artificially enhances structural fluctuations). 4. Use of non-Boltzmann weighting of conformers when calculating (violates statistical mechanics). 5. Use of equations of motion in non-Cartesian coordinates (leads to complex integration algorithms). 6. Freezing bond-angle degrees of freedom or using torsional dynamics without adjustment of the physical force field to these conditions and without inclusion of metric tensor interaction terms (reduces the atomic motions, distorts the Boltzmann weighting).

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