Dynamic nuclear polarization (DNP) enables the substantial enhancement of the NMR signal intensity in liquids. While proton DNP is dominated by the dipolar interaction between the electron and nuclear spins, the Fermi contact (scalar) interaction is equally important for heavier nuclei. The impossibility to predict the magnitude and field dependence of the scalar contribution hampers the application of high-field DNP to nuclei other than (1)H. We demonstrate that molecular dynamics (MD) simulations followed by density functional calculations of the Fermi contacts along the MD trajectory lead to quantitative agreement with the DNP coupling factors of the methyl and carbonyl carbons of acetone in water at 0.35 T. Thus, the accurate calculation of scalar-dominated DNP enhancement at a desired magnetic field is demonstrated for the first time. For liquid chloroform at fields above 9 T, our methodology predicts direct (13)C DNP enhancements that are two orders of magnitude larger than those of (1)H.
[NMR] PhD position #DNPNMR
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PhD position #DNPNMR
From the Ampere Magnetic Resonance List
A PhD studentship supported by the Marie Curie Actions-COFUND is available under the joint supervision of Dr. Armand MASION (CEREGE Laboratory www.cerege.fr) and Prof. Stéphane VIEL (Radical Chemistry Institute http://icr-amu.cnrs.fr) at Aix-Marseille University (located in the southern-east part of France).
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05-30-2016 12:56 AM
Nuclear hyperpolarization comes of age #DNPNMR
From The DNP-NMR Blog:
Nuclear hyperpolarization comes of age #DNPNMR
Jeschke, G. and L. Frydman, Nuclear hyperpolarization comes of age. J Magn Reson, 2016. 264: p. 1-2.
http://www.ncbi.nlm.nih.gov/pubmed/26920824
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05-20-2016 03:04 PM
Ultra-low temperature MAS-DNP #DNPNMR
From The DNP-NMR Blog:
Ultra-low temperature MAS-DNP #DNPNMR
Lee, D., et al., Ultra-low temperature MAS-DNP. J. Magn. Reson., 2016. 264: p. 116-124.
http://www.sciencedirect.com/science/article/pii/S1090780715003092
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05-16-2016 05:53 PM
[NMR] PhD fellowship #DNPNMR
From The DNP-NMR Blog:
PhD fellowship #DNPNMR
From the Ampere Magnetic Resonance List
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05-02-2016 11:33 AM
[NMR paper] Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin.
Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.plosone.org-images-pone_120x30.png http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www.ncbi.nlm.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.gif Related Articles Integrating solid-state NMR and computational modeling to investigate the structure and dynamics of membrane-associated ghrelin.
PLoS One. 2015;10(3):e0122444
Authors: ...
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02-18-2016 08:10 PM
Electron Spin–Lattice Relaxation Mechanisms of Nitroxyl Radicals in Ionic Liquids and Conventional Organic Liquids: Temperature Dependence of a Thermally Activated Process
From The DNP-NMR Blog:
Electron Spin–Lattice Relaxation Mechanisms of Nitroxyl Radicals in Ionic Liquids and Conventional Organic Liquids: Temperature Dependence of a Thermally Activated Process
A detailed understanding of the electron-spin relaxation mechanisms in polarizing agents used for DMP-NMR spectroscopy is crucial for the understanding of the DNP process and to optimize polarizing agents for different DNP applications. The entire study was performed at X-Band frequencies (9 GHz, 14 MHz 1H) and provides many details about the relaxation behavior of nitroxide radicals -...
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07-08-2015 11:11 PM
[NMR paper] Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations.
Insilico molecular modeling, docking and spectroscopic analysis of Chlorfenson using computational calculations.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Insilico molecular modeling, docking and spectroscopic analysis of Chlorfenson using computational calculations.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:118-35
Authors: Ramalingam S, Periandy S, Sugunakala S, Prabhu T, Bououdina M
Abstract
In the present work, the...
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03-22-2014 04:03 PM
Protein structure modeling using sparse NMR data [Biophysics and Computational Biology]
Protein structure modeling using sparse NMR data
Thompson, J. M., Sgourakis, N. G., Liu, G., Rossi, P., Tang, Y., Mills, J. L., Szyperski, T., Montelione, G. T., Baker, D....
Date: 2012-06-19
While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that...
Multiscale computational modeling of (13)C DNP in liquids #DNPNMR
Linear Mode
