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- W103341390 abstract "In this dissertation the development of the NMR spectrum analysis program AUREMOL is continued, which aims at the full automation of protein structure determination. The present threshold based peak picking routine is enhanced to adapt the threshold locally based on a local noise estimate and the segmentation based integration routine in AUREMOL is extended to produce an error estimate for every signal integral by calculating a noise and overlap contribution. A new distance calculation module called REFINE is presented that relies on the relaxation matrix based spectrum simualtion in RELAX. The calculated distance restraints are used for structure calculation in a molecular dynamics simulation. A starting relaxation matrix calculated from a trial structure is iteratively refined to best describe the experimental NOE data. During the process, a distance error estimate is produced both from the errors in the experimental signal integrals and from parameter variation. This restraint calculation approach is evaluated for simulated and experimental NOESY datasets. The results for simulated data show that the REFINE algorithm is capable of producing accurate distance restraints and tolerates noisy spectral data. With REFINE restraints calculated from experimental data, structures of comparable quality to the published structures were obtained from a lower number of NOEs. In a combined approach using KNOWNOE and REFINE, good quality structures were obtained automatically from unassigned NOE data and an extended strand starting structure." @default.
- W103341390 created "2016-06-24" @default.
- W103341390 creator A5059672641 @default.
- W103341390 date "2007-04-25" @default.
- W103341390 modified "2023-09-27" @default.
- W103341390 title "Accurate proton-proton distance calculation and error estimation from NMR data for automated protein structure determination in AUREMOL" @default.
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