BioNMR
NMR aggregator & online community since 2003
BioNMR    
Learn or help to learn NMR - get free NMR books!
 

Go Back   BioNMR > NMR community > News from NMR blogs
Advanced Search



Jobs Groups Conferences Literature Pulse sequences Software forums Programs Sample preps Web resources BioNMR issues


Webservers
NMR processing:
MDD
NMR assignment:
Backbone:
Autoassign
MARS
UNIO Match
PINE
Side-chains:
UNIO ATNOS-Ascan
NOEs:
UNIO ATNOS-Candid
UNIO Candid
ASDP
Structure from NMR restraints:
Ab initio:
GeNMR
Cyana
XPLOR-NIH
ASDP
UNIO ATNOS-Candid
UNIO Candid
Fragment-based:
BMRB CS-Rosetta
Rosetta-NMR (Robetta)
Template-based:
GeNMR
I-TASSER
Refinement:
Amber
Structure from chemical shifts:
Fragment-based:
WeNMR CS-Rosetta
BMRB CS-Rosetta
Homology-based:
CS23D
Simshift
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:
Shiftcor
UNIO Shiftinspector
LACS
CheckShift
RefDB
NMR model quality:
NOEs, other restraints:
PROSESS
PSVS
RPF scores
iCing
Chemical shifts:
PROSESS
CheShift2
Vasco
iCing
RDCs:
DC
Anisofit
Pseudocontact shifts:
Anisofit
Protein geomtery:
Resolution-by-Proxy
PROSESS
What-If
iCing
PSVS
MolProbity
SAVES2 or SAVES4
Vadar
Prosa
ProQ
MetaMQAPII
PSQS
Eval123D
STAN
Ramachandran Plot
Rampage
ERRAT
Verify_3D
Harmony
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:
camLILA
ccSOL
Camfold
camGroEL
Zyggregator
Isotope labeling:
UPLABEL
Solid-state NMR:
sedNMR


Reply
Thread Tools Search this Thread Rate Thread Display Modes
  #1  
Unread 09-22-2016, 10:41 PM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,137
Points: 193,617, Level: 100
Points: 193,617, Level: 100 Points: 193,617, Level: 100 Points: 193,617, Level: 100
Level up: 0%, 0 Points needed
Level up: 0% Level up: 0% Level up: 0%
Activity: 50.7%
Activity: 50.7% Activity: 50.7% Activity: 50.7%
Last Achievements
Award-Showcase
NMR Credits: 0
NMR Points: 193,617
Downloads: 0
Uploads: 0
Default Heteronuclear DNP of protons and deuterons with TEMPOL #DNPNMR

From The DNP-NMR Blog:

Heteronuclear DNP of protons and deuterons with TEMPOL #DNPNMR


Kaminker, I., et al., Heteronuclear DNP of protons and deuterons with TEMPOL. Phys Chem Chem Phys, 2016. 18(16): p. 11017-41.


https://www.ncbi.nlm.nih.gov/pubmed/27047995


Dynamic nuclear polarization (DNP) experiments on samples with several types of magnetic nuclei sometimes exhibit "cross-talk" between the nuclei, such as different nuclei having DNP spectra with similar shapes and enhancements. In this work we demonstrate that while at 20 K the DNP spectra of (1)H and (2)H nuclei, in a sample composed of 50% v/v (1)H2O/DMSO-d6 and containing 40 mM TEMPOL, are different and can be analyzed using the indirect cross effect (iCE) model, at 6 K the DNP spectra of both (1)H and (2)H nuclei become identical. In addition we experimentally demonstrate that there exists an efficient polarization exchange between the two nuclear pools at this temperature. Both of these results are hallmark predictions of the thermal mixing (TM) formalism. However, the origin of these observations cannot, in our case, be explained using the standard TM formalism, as in our sample the electron reservoir cannot be described by a single non-Zeeman spin temperature, which is a prerequisite of TM. This conclusion follows from the analysis of the electron electron double resonance (ELDOR) experiments on our sample and is similar to the previously published results. Consequently, another mechanism must be used in order to explain these "cross-talk" effects. The heteronuclear cross effect (hnCE) DNP mechanism, previously introduced based on the simulations of the spin evolution in small model systems, results in "cross-talk" effects between two types of nuclei that are similar to the experimental ones seen in this work. In particular we show that the hnCE mechanism exhibits polarization transfer between the nuclei and that there exists a clear relationship between the steady state polarizations of the two types of nuclei which may, in the future, be correlated with the phenomenon observed in the two types of bulk nuclear signals in samples during DNP experiments. It is suggested that the hnCE electrons are a possible source for the process that equalizes the bulk enhancements of the (1)H and (2)H nuclei and are responsible for the observed cross-talk effects.


Go to The DNP-NMR Blog for more info.
Reply With Quote


Did you find this post helpful? Yes | No

Reply
Similar Threads
Thread Thread Starter Forum Replies Last Post
Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone
From The DNP-NMR Blog: Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone Kucuk, S.E., T. Biktagirov, and D. Sezer, Carbon and proton Overhauser DNP from MD simulations and ab initio calculations: TEMPOL in acetone. Phys Chem Chem Phys, 2015. 17(38): p. 24874-84. http://www.ncbi.nlm.nih.gov/pubmed/26343351
nmrlearner News from NMR blogs 0 01-16-2016 04:41 AM
Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO
From The DNP-NMR Blog: Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO Kucuk, S.E., et al., Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO. Phys Chem Chem Phys, 2015. 17(9): p. 6618-28. http://www.ncbi.nlm.nih.gov/pubmed/25665728
nmrlearner News from NMR blogs 0 05-11-2015 09:06 PM
[NMR paper] Low-power polarization transfer between deuterons and spin-1/2 nuclei using adiabatic (RESPIRATION)CP in solid-state NMR.
Low-power polarization transfer between deuterons and spin-1/2 nuclei using adiabatic (RESPIRATION)CP in solid-state NMR. Related Articles Low-power polarization transfer between deuterons and spin-1/2 nuclei using adiabatic (RESPIRATION)CP in solid-state NMR. Phys Chem Chem Phys. 2014 Jan 13; Authors: Jain SK, Nielsen AB, Hiller M, Handel L, Ernst M, Oschkinat H, Akbey U, Nielsen NC Abstract Establishing high-resolution structures of biological macromolecules in heterogeneous environments by MAS solid-state NMR is an important...
nmrlearner Journal club 0 01-15-2014 05:16 PM
DNP enhanced NMR using a high-power 94 GHz microwave source: a study of the TEMPOL radical in toluene
From The DNP-NMR Blog: DNP enhanced NMR using a high-power 94 GHz microwave source: a study of the TEMPOL radical in toluene This paper was already published in 2010 but I just came across it recently. Please let me know if there are any papers you would like to see posted here, or that I missed.
nmrlearner News from NMR blogs 0 07-26-2013 09:32 PM
TEMPOL as a polarizing agent for dynamic nuclear polarization of aqueous solutions
From The DNP-NMR Blog: TEMPOL as a polarizing agent for dynamic nuclear polarization of aqueous solutions Gafurov, M., TEMPOL as a polarizing agent for dynamic nuclear polarization of aqueous solutions. Magn. Reson. Solids., 2013. 15: p. 13103. http://mrsej.ksu.ru/contents.html#13103
nmrlearner News from NMR blogs 0 05-03-2013 02:26 PM
[KPWU blog] add protons (hydrogens) to structure
add protons (hydrogens) to structure A list of online servers or programs as I know which can add hydrogens on the structures (most likely determined by X-ray crystallography). WHATIF server (http://swift.cmbi.ru.nl/servers/html/index.html) –> check “Hydrogen (bonds)” in the left frame Molprobity server (http://molprobity.biochem.duke.edu/) –> after uploading a PDB file, you will see “add hydrogen” in the online interface. HAAD: (a computer http://stats.wordpress.com/b.gif?host=kpwu.wordpress.com&blog=76132&post=662&subd=kpwu&ref=&feed=1 Go to KPWU blog to read complete post.
nmrlearner News from NMR blogs 0 02-25-2012 12:16 AM
[NMR paper] NMR studies of protein hydration and TEMPOL accessibility.
NMR studies of protein hydration and TEMPOL accessibility. Related Articles NMR studies of protein hydration and TEMPOL accessibility. J Mol Biol. 2003 Sep 12;332(2):437-47 Authors: Niccolai N, Spiga O, Bernini A, Scarselli M, Ciutti A, Fiaschi I, Chiellini S, Molinari H, Temussi PA Understanding the mechanisms of the interaction between a protein surface and its outer molecular environment is of primary relevance for the rational design of new drugs and engineered proteins. Protein surface accessibility is emerging as a new dimension of...
nmrlearner Journal club 0 11-24-2010 09:16 PM
NMR of Naphthalene: why are the alpha-protons more downfield than the beta- protons?
Hi, can you please help me explain why the alpha-protons of naphthalene are further downfield? I know that the protons at the alpha position must be more deshielded, but I don't know how to explain why they have less electron density compared to the beta protons. Does this have to do with the number of double bonds that can be drawn in different resonance structures? Thanks for your help!Thanks so much!
flan318 NMR Questions and Answers 1 12-24-2002 12:07 PM


Thread Tools Search this Thread
Search this Thread:

Advanced Search
Display Modes Rate This Thread
Rate This 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



BioNMR advertisements to pay for website hosting and domain registration. Nobody does it for us.



Powered by vBulletin® Version 3.7.3
Copyright ©2000 - 2024, Jelsoft Enterprises Ltd.
Copyright, BioNMR.com, 2003-2013
Search Engine Friendly URLs by vBSEO 3.6.0

All times are GMT. The time now is 11:15 AM.


Map