Paramagnetic metal ions with fast-relaxing electrons generate pseudocontact shifts (PCSs), residual dipolar couplings (RDCs), paramagnetic relaxation enhancements (PREs) and cross-correlated relaxation (CCR) in the nuclear magnetic resonance (NMR) spectra of the molecules they bind to. These effects offer long-range structural information in molecules equipped with binding sites for such metal ions. Here we present the new open-source software Paramagpy, which has been written in Python 3 with a...
Quantifying the effects of long-rangeÂ* 13 C- 13 C dipolar coupling on measured relaxation rates in RNA
Quantifying the effects of long-rangeÂ* 13 C- 13 C dipolar coupling on measured relaxation rates in RNA
Abstract
Selective stable isotope labeling has transformed structural and dynamics analysis of RNA by NMR spectroscopy. These methods can remove 13C-13C dipolar couplings that complicate 13C relaxation analyses. While these phenomena are well documented for sites with adjacent 13C nuclei (e.g. ribose C1â?²), less is known about so-called isolated sites (e.g. adenosine C2). To investigate and quantify the effects of long-range (>â??2Â*Ã?) 13C-13C...
INFOS: spectrum fitting software for NMR analysis
INFOS: spectrum fitting software for NMR analysis
Abstract
Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by...
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02-03-2017 09:55 PM
Characterizing the magnetic susceptibility tensor of lanthanide-containing polymethylated-DOTA complexes
Characterizing the magnetic susceptibility tensor of lanthanide-containing polymethylated-DOTA complexes
Abstract
Lanthanide complexes based on the DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) cage are commonly used as phase contrast agents in magnetic resonance imaging, but can also be utilized in structural NMR applications due to their ability to induce either paramagnetic relaxation enhancement or a pseudocontact shift (PCS) depending on the choice of the lanthanide. The size and sign of the PCS for any given atom is determined...
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09-22-2016 10:41 PM
[NMR paper] Magnetic susceptibility to measure total protein concentration from NMR metabolite spectra: Demonstration on blood plasma.
Magnetic susceptibility to measure total protein concentration from NMR metabolite spectra: Demonstration on blood plasma.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary-Button_120x27px_FullText.gif Related Articles Magnetic susceptibility to measure total protein concentration from NMR metabolite spectra: Demonstration on blood plasma.
Magn Reson Med. 2014 Mar 17;
Authors: Jupin M, Michiels PJ, Girard FC, Wijmenga SS
Abstract
PURPOSE: Accurate metabolite and...
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03-19-2014 10:43 PM
[NMR paper] Val(659)-->Glu mutation within the transmembrane domain of ErbB-2: effects measured b
Val(659)-->Glu mutation within the transmembrane domain of ErbB-2: effects measured by (2)H NMR in fluid phospholipid bilayers.
Related Articles Val(659)-->Glu mutation within the transmembrane domain of ErbB-2: effects measured by (2)H NMR in fluid phospholipid bilayers.
Biochemistry. 2000 May 30;39(21):6572-80
Authors: Sharpe S, Barber KR, Grant CW
Certain point mutations within the hydrophobic transmembrane domains of class I receptor tyrosine kinases have been associated with oncogenic transformation in vitro and in vivo . An important...
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11-18-2010 09:15 PM
[NMR paper] NMR determination of the orientation of the magnetic susceptibility tensor in cyanome
NMR determination of the orientation of the magnetic susceptibility tensor in cyanometmyoglobin: a new probe of steric tilt of bound ligand.
Related Articles NMR determination of the orientation of the magnetic susceptibility tensor in cyanometmyoglobin: a new probe of steric tilt of bound ligand.
Biochemistry. 1990 Feb 13;29(6):1556-66
Authors: Emerson SD, La Mar GN
The experimentally determined paramagnetic dipolar shifts for noncoordinated amino acid side-chain protons in the heme pocket of sperm whale cyanometmyoglobin ) were used to...
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08-21-2010 10:48 PM
Numbat: an interactive software tool for fitting Δχ-tensors to molecular coordinates using pseudocontact shifts
Numbat: an interactive software tool for fitting Δχ-tensors to molecular coordinates using pseudocontact shifts
Christophe Schmitz, Mitchell J. Stanton-Cook, Xun-Cheng Su, Gottfried Otting and Thomas Huber
Journal of Biomolecular NMR; 2008; 41(3) pp 179 - 189
Abstract:
Pseudocontact shift (PCS) effects induced by a paramagnetic lanthanide bound to a protein have become increasingly popular in NMR spectroscopy as they yield a complementary set of orientational and long-range structural restraints. PCS are a manifestation of the χ-tensor anisotropy, the Δχ-tensor, which in turn can be...
Paramagpy: software for fitting magnetic susceptibility tensors using paramagnetic effects measured in NMR spectra
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