Prisner, T., V. Denysenkov, and D. Sezer, Liquid state DNP at high magnetic fields: Instrumentation, experimental results and atomistic modelling by molecular dynamics simulations. J Magn Reson, 2016. 264: p. 68-77.
Dynamic nuclear polarization (DNP) at high magnetic fields has recently become one of the major research areas in magnetic resonance spectroscopy and imaging. Whereas much work has been devoted to experiments where the polarization transfer from the electron spin to the nuclear spin is performed in the solid state, only a few examples exist of experiments where the polarization transfer is performed in the liquid state. Here we describe such experiments at a magnetic field of 9.2 T, corresponding to a nuclear Larmor frequency of 400MHz for proton spins and an excitation frequency of 263GHz for the electron spins. The technical requirements to perform such experiments are discussed in the context of the double resonance structures that we have implemented. The experimental steps that allowed access to the enhancement factors for proton spins of several organic solvents with nitroxide radicals as polarizing agents are described. A computational scheme for calculating the coupling factors from molecular dynamics (MD) simulations is outlined and used to highlight the limitations of the classical models based on translational and rotational motion that are typically employed to quantify the observed coupling factors. The ability of MD simulations to predict enhancements for a variety of radicals and solvent molecules at any magnetic field strength should prove useful in optimizing experimental conditions for DNP in the liquid state.
[NMR paper] Advanced instrumentation for DNP-enhanced MAS NMR for higher magnetic fields and lower temperatures.
Advanced instrumentation for DNP-enhanced MAS NMR for higher magnetic fields and lower temperatures.
Advanced instrumentation for DNP-enhanced MAS NMR for higher magnetic fields and lower temperatures.
J Magn Reson. 2016 Mar;264:107-15
Authors: Matsuki Y, Idehara T, Fukazawa J, Fujiwara T
Abstract
Sensitivity enhancement of MAS NMR using dynamic nuclear polarization (DNP) is gaining importance at moderate fields (B090K) with potential applications in chemistry and material sciences. However, considering the ever-increasing size...
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02-28-2016 03:10 PM
[NMR paper] Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Lipid dynamics studied by calculation of 31P solid-state NMR spectra using ensembles from molecular dynamics simulations.
J Phys Chem B. 2014 May 15;118(19):5119-29
Authors: Hansen SK, Vestergaard M, Thøgersen L, Schiøtt B, Nielsen NC, Vosegaard T
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We present a method to...
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[NMR paper] General Order Parameter based Correlation Analysis of Protein Backbone Motions between Experimental NMR Relaxation Measurements and Molecular Dynamics Simulations.
General Order Parameter based Correlation Analysis of Protein Backbone Motions between Experimental NMR Relaxation Measurements and Molecular Dynamics Simulations.
Related Articles General Order Parameter based Correlation Analysis of Protein Backbone Motions between Experimental NMR Relaxation Measurements and Molecular Dynamics Simulations.
Biochem Biophys Res Commun. 2015 Jan 16;
Authors: Liu Q, Shi C, Yu L, Zhang L, Xiong Y, Tian C
Abstract
Internal backbone dynamic motions are essential for different protein functions and...
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General Order Parameter based Correlation Analysis of Protein Backbone Motions between Experimental NMR Relaxation Measurements and Molecular Dynamics Simulations
General Order Parameter based Correlation Analysis of Protein Backbone Motions between Experimental NMR Relaxation Measurements and Molecular Dynamics Simulations
Publication date: Available online 16 January 2015
Source:Biochemical and Biophysical Research Communications</br>
Author(s): Qing Liu , Chaowei Shi , Lu Yu , Longhua Zhang , Ying Xiong , Changlin Tian</br>
Internal backbone dynamic motions are essential for different protein functions and occur on a wide range of time scales, from femtoseconds to seconds. Molecular dynamic (MD) simulations and...
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01-17-2015 04:14 PM
[NMR paper] Global fold of human cannabinoid type 2 receptor probed by solid-state (13) C-, (15) N-MAS NMR and molecular dynamics simulations.
Global fold of human cannabinoid type 2 receptor probed by solid-state (13) C-, (15) N-MAS NMR and molecular dynamics simulations.
Global fold of human cannabinoid type 2 receptor probed by solid-state (13) C-, (15) N-MAS NMR and molecular dynamics simulations.
Proteins. 2013 Sep 2;
Authors: Kimura T, Vukoti K, Lynch DL, Hurst DP, Grossfield A, Pitman MC, Reggio PH, Yeliseev AA, Gawrisch K
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The global fold of human cannabinoid type 2 (CB2 ) receptor in the agonist-bound active state in lipid bilayers was investigated by...
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Membrane binding of an acyl-lactoferricin B antimicrobial peptide from solid-state NMR experiments and molecular dynamics simulations.
Membrane binding of an acyl-lactoferricin B antimicrobial peptide from solid-state NMR experiments and molecular dynamics simulations.
Membrane binding of an acyl-lactoferricin B antimicrobial peptide from solid-state NMR experiments and molecular dynamics simulations.
Biochim Biophys Acta. 2011 Aug;1808(8):2019-30
Authors: Romo TD, Bradney LA, Greathouse DV, Grossfield A
Abstract
One approach to the growing health problem of antibiotic resistant bacteria is the development of antimicrobial peptides (AMPs) as alternative treatments. The...
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[NMR paper] Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations.
Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations.
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Biophys J. 2005 Sep;89(3):2113-20
Authors: Heise H, Luca S, de Groot BL, Grubmüller H, Baldus M
An approach is introduced to characterize conformational ensembles of intrinsically unstructured peptides on the atomic level using two-dimensional solid-state NMR data and...
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[NMR thesis] Solid state NMR at high magnetic fields using multiple pulse techniques
Solid state NMR at high magnetic fields using multiple pulse techniques
Carson, Douglas Glenn (1981) Solid state NMR at high magnetic fields using multiple pulse techniques. Dissertation (Ph.D.), California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-10102006-095702
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Liquid state DNP at high magnetic fields: Instrumentation, experimental results and atomistic modelling by molecular dynamics simulations
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