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
Home Forums Wiki NMR feeds Downloads Register Today's Posts



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  
Old 04-30-2014, 02:21 PM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,775
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 The Role of the Interaction Frame in the Theoretical Description of Solid Effect Dynamic Nuclear Polarization

From The DNP-NMR Blog:

The Role of the Interaction Frame in the Theoretical Description of Solid Effect Dynamic Nuclear Polarization


Kwiatkowski, G., A. Karabanov, and W. Köckenberger, The Role of the Interaction Frame in the Theoretical Description of Solid Effect Dynamic Nuclear Polarization. Israel Journal of Chemistry, 2014. 54(1-2): p. 184-195.


http://dx.doi.org/10.1002/ijch.201300125


The enhancement of the nuclear spin polarization generated by dynamic nuclear polarization depends on two competing processes: the perturbation of the thermal equilibrium by the applied microwave field and the tendency of relaxation processes to re-establish the thermal state. Hence, it is important to correctly incorporate relaxation processes in the theoretical description of dynamic nuclear polarization to obtain meaningful simulations. A difficulty arises in the choice of the correct interaction frame when building an appropriate relaxation superoperator. In the Zeeman frame, the rate constants introduced to define longitudinal and transverse relaxation can become mixed if the non-secular part of the hyperfine interaction between an electron in a paramagnetic centre and the nuclear spins is strong. Deriving the relaxation superoperator in the interaction frame that is defined by the eigenbasis of the stationary Hamiltonian eliminates this issue. However, when using this strategy, not all the non-secular terms arising in a relaxation model based on local magnetic field fluctuations are taken properly into account if dipolar interactions between nuclear spins dominate over hyperfine interactions. An analytical treatment of this problem is presented that is corroborated by a set of numerical simulations focussing on the case of solid effect dynamic nuclear polarization. The advantage and possible errors arising when using either of the two strategies are briefly summarised and discussed.


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
Solid-phase polarization matrixes for dynamic nuclear polarization from homogeneously distributed radicals in mesostructured hybrid silica materials
From The DNP-NMR Blog: Solid-phase polarization matrixes for dynamic nuclear polarization from homogeneously distributed radicals in mesostructured hybrid silica materials Gajan, D., et al., Solid-phase polarization matrixes for dynamic nuclear polarization from homogeneously distributed radicals in mesostructured hybrid silica materials. J Am Chem Soc, 2013. 135(41): p. 15459-66. http://www.ncbi.nlm.nih.gov/pubmed/23978152
nmrlearner News from NMR blogs 0 01-04-2014 01:39 AM
Solid-Phase Polarization Matrixes for Dynamic Nuclear Polarization from Homogeneously Distributed Radicals in Mesostructured Hybrid Silica Materials
From The DNP-NMR Blog: Solid-Phase Polarization Matrixes for Dynamic Nuclear Polarization from Homogeneously Distributed Radicals in Mesostructured Hybrid Silica Materials Gajan, D., et al., Solid-Phase Polarization Matrixes for Dynamic Nuclear Polarization from Homogeneously Distributed Radicals in Mesostructured Hybrid Silica Materials. J. Am. Chem. Soc., 2013. 135(41): p. 15459-15466. http://dx.doi.org/10.1021/ja405822h
nmrlearner News from NMR blogs 0 12-30-2013 03:15 PM
Quantitative cw Overhauser effect dynamic nuclear polarization for the analysis of local water dynamics
From The DNP-NMR Blog: Quantitative cw Overhauser effect dynamic nuclear polarization for the analysis of local water dynamics Franck, J.M., et al., Quantitative cw Overhauser effect dynamic nuclear polarization for the analysis of local water dynamics. Prog Nucl Magn Reson Spectrosc, 2013. 74(0): p. 33-56. http://www.ncbi.nlm.nih.gov/pubmed/24083461
nmrlearner News from NMR blogs 0 11-21-2013 01:14 AM
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
Dynamic Nuclear Polarization Enhanced NMR in the Solid-State
From The DNP-NMR Blog: Dynamic Nuclear Polarization Enhanced NMR in the Solid-State Akbey, Ü., et al., Dynamic Nuclear Polarization Enhanced NMR in the Solid-State. 2013, Springer Berlin Heidelberg. p. 1-48. http://dx.doi.org/10.1007/128_2013_436
nmrlearner News from NMR blogs 0 08-26-2013 08:46 PM
[NMR paper] Dynamic Nuclear Polarization Enhanced NMR in the Solid-State.
Dynamic Nuclear Polarization Enhanced NMR in the Solid-State. Dynamic Nuclear Polarization Enhanced NMR in the Solid-State. Top Curr Chem. 2013 Jul 7; Authors: Akbey U, Franks WT, Linden A, Rydmark MO, Lange S, Oschkinat H Abstract Nuclear magnetic resonance (NMR) spectroscopy is one of the most commonly used spectroscopic techniques to obtain information on the structure and dynamics of biological and chemical materials. A variety of samples can be studied including solutions, crystalline solids, powders and hydrated protein...
nmrlearner Journal club 0 07-09-2013 02:47 PM
Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25K
Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25K January 2013 Publication year: 2013 Source:Journal of Magnetic Resonance, Volume 226</br> </br> We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20–25K and 9.4Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier , but also includes a corrugated waveguide for transmission of microwaves from...
nmrlearner Journal club 0 12-15-2012 09:51 AM
Dynamic nuclear polarization experiments at 14.1 T for solid-state NMR.
Dynamic nuclear polarization experiments at 14.1 T for solid-state NMR. Related Articles Dynamic nuclear polarization experiments at 14.1 T for solid-state NMR. Phys Chem Chem Phys. 2010 Jun 14;12(22):5799-803 Authors: Matsuki Y, Takahashi H, Ueda K, Idehara T, Ogawa I, Toda M, Akutsu H, Fujiwara T Instrumentation for high-field dynamic nuclear polarization (DNP) at 14.1 T was developed to enhance the nuclear polarization for NMR of solids. The gyrotron generated 394.5 GHz submillimeter (sub-mm) wave with a power of 40 W in the second harmonic...
nmrlearner Journal club 0 08-26-2010 04:41 PM



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 05:47 PM.


Map