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- W45825189 abstract "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 themaximum of accordance." @default.
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- W45825189 date "2008-01-01" @default.
- W45825189 modified "2023-09-27" @default.
- W45825189 title "Automatic Sequential NOESY Assignment and NMR Structure Improvement by X-Ray" @default.
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