Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization

		BioNMR > NMR community > News from NMR blogs
Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

Thread Tools

Search this Thread

Rate Thread

Display Modes

10-30-2015, 02:37 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,778

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization

From The DNP-NMR Blog:

Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization

Kubicki, D.J., et al., Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization. Chem. Sci., 2015.

http://dx.doi.org/10.1039/C5SC02921J

A series of 37 dinitroxide biradicals have been prepared and their performance studied as polarizing agents in cross effect DNP NMR experiments at 9.4 T and 100 K in 1,1,2,2-tetrachloroethane (TCE). We observe that in this regime the DNP performance is strongly correlated with the substituents on the polarizing agents, and electron and nuclear spin relaxation times, with longer relaxation times leading to better enhancements. We also observe that deuteration of the radicals generally leads to better DNP enhancement but with longer buildup time. One of the new radicals introduced here provides the best performance obtained so far under these conditions.

Go to The DNP-NMR Blog for more info.

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Efficient Dynamic Nuclear Polarization at 800 MHz/527 GHz with Trityl-Nitroxide Biradicals From The DNP-NMR Blog: Efficient Dynamic Nuclear Polarization at 800 MHz/527 GHz with Trityl-Nitroxide Biradicals Mathies, G., et al., Efficient Dynamic Nuclear Polarization at 800 MHz/527 GHz with Trityl-Nitroxide Biradicals. Angew Chem Int Ed Engl, 2015: p. n/a-n/a. http://www.ncbi.nlm.nih.gov/pubmed/26268156	nmrlearner	News from NMR blogs	0	08-31-2015 09:39 PM
Nuclear Depolarization and Absolute Sensitivity in Magic-Angle Spinning Cross-Effect Dynamic Nuclear Polarization From The DNP-NMR Blog: Nuclear Depolarization and Absolute Sensitivity in Magic-Angle Spinning Cross-Effect Dynamic Nuclear Polarization Mentink-Vigier, F., et al., Nuclear Depolarization and Absolute Sensitivity in Magic-Angle Spinning Cross-Effect Dynamic Nuclear Polarization. Phys. Chem. Chem. Phys., 2015. http://dx.doi.org/10.1039/C5CP03457D	nmrlearner	News from NMR blogs	0	07-30-2015 12:01 AM
The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning From The DNP-NMR Blog: The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning Mance, D., et al., The magnetic field dependence of cross-effect dynamic nuclear polarization under magic angle spinning. J. Chem. Phys., 2015. 142(23): p. 234201. doi:http://dx.doi.org/10.1063/1.4922219	nmrlearner	News from NMR blogs	0	07-06-2015 04:35 PM
Static (1)H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect From The DNP-NMR Blog: Static (1)H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect Shimon, D., et al., Static (1)H dynamic nuclear polarization with the biradical TOTAPOL: a transition between the solid effect and the cross effect. Phys Chem Chem Phys, 2014. 16(14): p. 6687-99. http://www.ncbi.nlm.nih.gov/pubmed/24585094	nmrlearner	News from NMR blogs	0	06-04-2014 03:22 PM
High field dynamic nuclear polarization NMR with surfactant sheltered biradicals From The DNP-NMR Blog: High field dynamic nuclear polarization NMR with surfactant sheltered biradicals Kiesewetter, M.K., et al., High field dynamic nuclear polarization NMR with surfactant sheltered biradicals. J Phys Chem B, 2014. 118(7): p. 1825-30. http://www.ncbi.nlm.nih.gov/pubmed/24506193	nmrlearner	News from NMR blogs	0	05-14-2014 05:14 PM
Theoretical Aspects of Dynamic Nuclear Polarization in the Solid State: The Influence of High Radical Concentrations on the Solid Effect and Cross Effect Mechanisms From The DNP-NMR Blog: Theoretical Aspects of Dynamic Nuclear Polarization in the Solid State: The Influence of High Radical Concentrations on the Solid Effect and Cross Effect Mechanisms Hovav, Y., et al., Theoretical Aspects of Dynamic Nuclear Polarization in the Solid State: The Influence of High Radical Concentrations on the Solid Effect and Cross Effect Mechanisms. Appl. Magn. Reson., 2012. 43(1-2): p. 21-41. http://dx.doi.org/10.1007/s00723-012-0359-0	nmrlearner	News from NMR blogs	0	11-21-2013 01:14 AM
Large Molecular Weight Nitroxide Biradicals Providing Efficient Dynamic Nuclear Polarization at Temperatures up to 200 K From The DNP-NMR Blog: Large Molecular Weight Nitroxide Biradicals Providing Efficient Dynamic Nuclear Polarization at Temperatures up to 200 K Zagdoun, A., et al., Large Molecular Weight Nitroxide Biradicals Providing Efficient Dynamic Nuclear Polarization at Temperatures up to 200 K. J. Am. Chem. Soc., 2013. 135(34): p. 12790-12797. http://dx.doi.org/10.1021/ja405813t	nmrlearner	News from NMR blogs	0	09-25-2013 11:34 PM
Large Molecular Weight Nitroxide Biradicals Providing Effi-cient Dynamic Nuclear Polarization at Temperatures up to 200 Kelvin From The DNP-NMR Blog: Large Molecular Weight Nitroxide Biradicals Providing Effi-cient Dynamic Nuclear Polarization at Temperatures up to 200 Kelvin Zagdoun, A., et al., Large Molecular Weight Nitroxide Biradicals Providing Efficient Dynamic Nuclear Polarization at Temperatures up to 200 K. J Am Chem Soc, 2013. 135(34): p. 12790-7. http://www.ncbi.nlm.nih.gov/pubmed/23961876	nmrlearner	News from NMR blogs	0	09-05-2013 01:07 PM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is Off Trackbacks are Off Pingbacks are Off Refbacks are Off