By Wilfred F. van Gunsteren, Alexandre M. J. J. Bonvin, Xavier Daura, Lorna J. Smith (auth.), N. Rama Krishna, Lawrence J. Berliner (eds.)

Volume 17 is the second one in a distinct subject sequence dedicated to sleek strategies in protein NMR, lower than the organic Magnetic Resonance sequence. quantity sixteen, with the subtitle glossy options in Protein NMR , is the 1st during this sequence. those volumes current a few of the contemporary, major advances within the biomolecular NMR box with emphasis on advancements over the past 5 years. we're commemorated to have introduced jointly in those quantity many of the global s most popular specialists who've supplied vast management in advancing this box. quantity sixteen comprises - vances in huge different types: I. huge Proteins, Complexes, and Membrane Proteins and II. Pulse tools. quantity 17 includes significant advances in: I. Com- tational tools and II. constitution and Dynamics. the hole bankruptcy of quantity 17 starts off with a attention of a few very important points of modeling from spectroscopic and diffraction facts through Wilfred van Gunsteren and his colleagues. the subsequent chapters take care of mixed computerized assignments and protein constitution choice, a space of severe learn in lots of laboratories because the conventional guide tools are usually insufficient or hard in dealing with huge volumes of NMR info on huge proteins. First, Werner Braun and his affiliates describe their adventure with the NOAH/DIAMOD protocol built of their laboratory.

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Baleja, J. , and Sykes, B. , 1990, J. Magn. Reson. 87:375. Bonvin, A. M. J. , 1994, J. Biomol. NMR 4:143. Bonvin, A. M. J. , 1996, in Encyclopedia of Nuclear Magnetic Resonance, Vol. 6 (D. M. Grant and R. K. ), Wiley, New York, pp. 3801–3811. , 1987, Quart. Rev. Biophys. 19:115. , 1983, J. Mol. Biol. 186:611. Brünger, A. , 1992, Nature 355:472. Brünger, A. , 1991, Ace. Chem. Res. 24:54. Brünger, A. , 1993, Quart. Rev. Biophys. 26:49. Buckingham, A. , 1960, Can. J. Chem. 38:300. Burling, F. , and Brünger, A.

94) and from the Underwood Fund, which is gratefully acknowledged. L. J. Smith is a Royal Society University Research Fellow. We thank C. M. Dobson for critical comments on the manuscript. REFERENCES Allen, M. , and Tildesley, D. , 1987, Computer Simulation of Liquids, Clarendon, Oxford. ApSimon, J. , Craig, W. , DeMarco, P. , Mathieson, D. , 1967, Tetrahedron 23:2357. , and Haug, E. , 1987, Mech. Struct. Mach. 15:359. , and Haug, E. , 1988, Mech. Struct. Mach. 15:481. Baleja, J. , and Sykes, B.

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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