2/06/2014 8:50:00 AM GMT
Peak shapes in NMR Spectroscopy More...
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Peak height versus peak volume
Given a standard NOESY-based protein structure determination: Does anyone have any information on the benefits of measuring peak intensity by a volume integration method rather than simply measuring the peak height.
Obviously integration is theoretically more accurate, but does it make any difference to the quality of the structures produced? especially if peak lineshapes are comparable?
I was hoping to find some study comparing structures produced by both methods.....
I'm also curious about the benefits of distance-calbrating NOEs to a curve rather than simply putting restraints...
paul
NMR Questions and Answers
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09-15-2015 07:48 PM
[Question from NMRWiki Q&A forum] NOE help, pulse shapes, pbox
NOE help, pulse shapes, pbox
Ok, let's face it. I don't know what I'm doing. I'm a separations chemist running our NMR. sigh.
Anyway, I have been completely unsuccessful in getting any 1D selective excitation experiments to work. 2D run beautifully and give the results I expect, but if I try and select a a peak that had noe/roe interactions, the 1D comes up totally blank. I've adjusted mixing times to be in the correct window for each peak that I've tried to observe. The probe has been recently calibrated for optimal pw etc.
My biggest fear is that I'm going to have to crack open...
nmrlearner
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01-25-2013 10:19 PM
NMR line shapes and multi-state binding equilibria
NMR line shapes and multi-state binding equilibria
Abstract Biological function of proteins relies on conformational transitions and binding of specific ligands. Proteinâ??ligand interactions are thermodynamically and kinetically coupled to conformational changes in protein structures as conceptualized by the models of pre-existing equilibria and induced fit. NMR spectroscopy is particularly sensitive to complex ligand-binding modesâ??NMR line-shape analysis can provide for thermodynamic and kinetic constants of ligand-binding equilibria with the site-specific resolution. However,...
nmrlearner
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05-24-2012 05:54 AM
[NMR paper] Application of NMR SHAPES screening to an RNA target.
Application of NMR SHAPES screening to an RNA target.
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J Am Chem Soc. 2003 Dec 24;125(51):15724-5
Authors: Johnson EC, Feher VA, Peng JW, Moore JM, Williamson JR
Several NMR screening techniques have been developed in recent years to aid in the identification of lead drug compounds. These NMR methods have traditionally been used for protein targets, and here we examine their applicability for an RNA target. We used the SHAPES compound library to test three different NMR...
nmrlearner
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11-24-2010 09:16 PM
[NMR paper] The SHAPES strategy: an NMR-based approach for lead generation in drug discovery.
The SHAPES strategy: an NMR-based approach for lead generation in drug discovery.
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Chem Biol. 1999 Oct;6(10):755-69
Authors: Fejzo J, Lepre CA, Peng JW, Bemis GW, Ajay , Murcko MA, Moore JM
BACKGROUND: Recently, it has been shown that nuclear magnetic resonance (NMR) may be used to identify ligands that bind to low molecular weight protein drug targets. Recognizing the utility of NMR as a very sensitive method for detecting binding, we have...
nmrlearner
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11-18-2010 08:31 PM
[NMR paper] Automated peak picking and peak integration in macromolecular NMR spectra using AUTOP
Automated peak picking and peak integration in macromolecular NMR spectra using AUTOPSY.
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J Magn Reson. 1998 Dec;135(2):288-97
Authors: Koradi R, Billeter M, Engeli M, Güntert P, Wüthrich K
A new approach for automated peak picking of multidimensional protein NMR spectra with strong overlap is introduced, which makes use of the program AUTOPSY (automated peak picking for NMR spectroscopy). The main elements of this program are a novel...