Automatic Sequential NOESY Assignment and NMR Structure Improvement by X-Ray
| Autor: | Brunner, Konrad, Gronwald, Wolfram, Fischer, A., Trenner, J., Neidig, K.-P., Kalbitzer, Hans Robert |
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| Přispěvatelé: | Hansmann, U., Meinke, J. |
| Jazyk: | angličtina |
| Rok vydání: | 2008 |
| Předmět: | |
| Zdroj: | Jülich : John von Neumann Institute for Computing, NIC series 40, 173-176 (2008). NIC Series Volume 40 : From Computational Biophysics to Systems Biology (CBSB08), Ulrich H. E. Hansmann, Jan H. Meinke, Sandipan Mohanty, Walter Nadler, Olav Zimmermann (Editors), chapter 37, p. 173-176, Jülich : John von Neumann Institute for Computing, 2008. ISBN: 978-3-9810843-6-8 |
| Popis: | We are developing AUREMOL1 (www.auremol.de), which goal is the reliable and automatic structure determination of biological macro molecules such as proteins from NMR data. For a fully automatic sequential NOESY assignment the tool ASSIGN2 has been developed. The required input consists of a homologous structure for a NOESY spectrum simulation and the experimental NOESY spectrum. ASSIGN fits the simulated NOE signals to the experimental spectrum. The fit quality given by a probability depends on the line shapes and volumes of the signals. The assignment is varied by moving or swapping spin system assignments using a Monte Carlo approach. A threshold accepting algorithm (TA3) is employed to find the maximum of accordance. |
| Databáze: | OpenAIRE |
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