Chemical shift optimization and ensemble averaging in protein NMR spectroscopy [Elektronische Ressource] / vorgelegt von Kumaran Baskaran
157 Pages
English
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Chemical shift optimization and ensemble averaging in protein NMR spectroscopy [Elektronische Ressource] / vorgelegt von Kumaran Baskaran

Downloading requires you to have access to the YouScribe library
Learn all about the services we offer
157 Pages
English

Description

CHEMICAL SHIFT OPTIMIZATION ANDENSEMBLE AVERAGINGIN PROTEIN NMR SPECTROSCOPYDISSERTATION ZUR ERLANGUNG DES DOKTORGRADESDER NATURWISSENSCHAFTEN (DR. RER. NAT.)DER NATURWISSENSCHAFTLICHEN FAKULTT IIIBIOLOGIE UND VORKLINISCHE MEDIZIN¨DER UNIVERSITAT REGENSBURGvorgelegt vonKUMARAN BASKARANausTIRUPATTUR, INDIAim Jahr 2010Das Promotionsgesuch wurde eingereicht am : 08.02.2010Die Arbeit wurde angeleitet von : Prof. Dr. Dr. Hans Robert KalbitzerPrufungsausschuss:¨Vorsitzende : Prof. Dr. med. Rosemarie BaumannErstgutachter : Prof. Dr. Dr. Hans Robert KalbitzerZweitgutachter : PD Dr. Wolfram GronwaldDrittprufer¨ : Prof. Dr. Jaroslav Fabian2ABSTRACTA problem often encountered in multidimensional NMR-spectroscopy is that an existingchemical shift list of a protein has to be used to assign an experimental spectrum but doesnot fit sufficiently well for a safe assignment. A similar problem occurs when temperatureor pressure series of n-dimensional spectra are to be evaluated automatically. Two slightlydifferent algorithms, AUREMOL-SHIFTOPT1 and AUREMOL-SHIFTOPT2 have devel-oped here that fulfill this task. Their performance is analyzed employing a set of simulatedand experimental two-dimensional and three-dimensional spectra obtained from three dif-ferent proteins. Peak probability and atom type based weighted averaging is introduced inorder to reduce the influence of the wrong assignment during the assignment process.

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Published 01 January 2010
Reads 7
Language English
Document size 5 MB

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