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Biological Magnetic Resonance: Structure Computation and by Wilfred F. van Gunsteren, Alexandre M. J. J. Bonvin, Xavier

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 unique subject sequence dedicated to glossy thoughts in protein NMR, lower than the organic Magnetic Resonance sequence. quantity sixteen, with the subtitle glossy suggestions 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 premiere specialists who've supplied wide management in advancing this box. quantity sixteen comprises - vances in wide different types: I. huge Proteins, Complexes, and Membrane Proteins and II. Pulse tools. quantity 17 comprises significant advances in: I. Com- tational equipment and II. constitution and Dynamics. the outlet bankruptcy of quantity 17 begins with a attention of a few very important points of modeling from spectroscopic and diffraction info via Wilfred van Gunsteren and his colleagues. the subsequent chapters care for mixed computerized assignments and protein constitution selection, a space of severe study in lots of laboratories because the conventional guide equipment are usually insufficient or onerous in dealing with huge volumes of NMR facts on huge proteins. First, Werner Braun and his affiliates describe their adventure with the NOAH/DIAMOD protocol constructed of their laboratory.

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Additional resources for Biological Magnetic Resonance: Structure Computation and Dynamics in Protein NMR

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Mol. Biol. 182:179. , 1959, J. Chem. Phys. 30:11. , 1963, J. Am. Chem. Soc. 85:2870. , and Somorjay, R. , 1979, Comp. Chem. 3:25. , Gronenborn, A. , and Clore, G. , 1995a, J. Magn. Reson. B107:293. , Gronenborn, A. , and Clore, G. , 1995b, J. Magn. Reson. B106:92. Luty, B. , Davis, M. , Tironi, I. , and van Gunsteren, W. , 1994, Mol. Simulation 14:11. , and Friedman, A. , 1990, Biophys. J. 58:803. Mathiowetz, A. , and Goddard III, W. , 1994, Proteins 20:227. Mazur, A. , Dorofeev, V. , and Abagyan, R.

1994). The structure of the protein basic pancreatic trypsin inhibitor (BPTI) was refined using different re- Wilfred F. van Gunsteren et al. 20 straining terms in addition to the GROMOS87 force field (van Gunsteren and Berendsen, 1987) for 1. No restraining terms 2. Structure factor restraining term involving 15,867 X-ray reflection intensities 3. NOE distance restraining term involving 642 distance upper bounds 4. Both the structure factor and the NOE distance restraining terms It was found that the side chains of Leu 6 and Phe 22 show unfavorable angle values when the NMR data set was applied, indicating a conflict between the NMR data and the other molecule-specific and general structural data.

Quality of the Experimental Data 19 to Guide the Restraining If the experimental data are incorrect, or if the averaging involved in measuring is very different from the averaging involved in measuring other restraints or from the averaging over the generated ensemble, a conflict may occur between the forces or interactions due to the different terms in (9). The total interaction function V(r) contains 1. A physical force-field term , representing the general knowledge about molecular structure which is based on experimental data.

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