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 02-29-2020, 09:52 PM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,134
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 DNP Mechanisms #DNPNMR

From The DNP-NMR Blog:

DNP Mechanisms #DNPNMR

Kundu, Krishnendu, Frédéric Mentink-Vigier, Akiva Feintuch, and Shimon Vega. “DNP Mechanisms.” In EMagRes, 295–338. American Cancer Society, 2019.


https://doi.org/10.1002/9780470034590.emrstm1550.


This article presents a comprehensive description of the spin dynamics underlying the main DNP mechanisms leading to nuclear signal enhancements in glassy amorphous solids containing free radicals. The emphasis of the article to derive quantum mechanically based formalisms that enable us to analyze experimental DNP data. After a short review of the history of DNP, rate equations of the eigenstate populations of static coupled electron–nuclear spin systems are introduced, based on their spin-Hamiltonians and including spin-lattice and cross-relaxation mechanisms. They are used to simulate the dynamics of small spin systems under microwave (MW) irradiation and the basic Solid Effect (SE), Cross Effect (CE), and Overhauser DNP (O-DNP) enhancement mechanisms are presented. These calculations are then extended to systems containing up to 10 spins and are used to calculate EPR, ELDOR, and DNP spectra. Plots showing the population of the eigenstates vs energy are used to demonstrate the conditions for the thermal mixing mechanism and the corresponding EPR and ELDOR spectra are discussed. Following these calculations, the electron spectral diffusion (eSD) and the indirect Cross Effect (iCE) numerical models are introduced and used to analyze EPR and DNP spectra of real samples. In the last section, the basic theory of magic angle spinning (MAS) DNP on small spin systems is summarized and the influence of the rotor events on the quasiperiodic steady-state DNP enhancements discussed. The origins of depolarization effects occurring when no MW is applied are described. Finally, the nuclear spin diffusion process inside the diffusion barrier is studied using multielectron and multinuclear calculations.


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
Understanding 'disease mechanisms' of ALS - Science Daily
<img alt="" height="1" width="1"> Understanding 'disease mechanisms' of ALS Science Daily Ubiquitin and UBQLN2 are part of what of Castaneda calls a "quality-control mechanism," which maintains proteins at their proper levels during the lifespan of a cell. (Unlike other cells, which live several days or weeks, neurons typically last an ... and more &raquo; Understanding 'disease mechanisms' of ALS - Science Daily More...
nmrlearner Online News 0 03-10-2018 01:53 AM
Biomolecular MRI Reporters: evolution of new mechanisms
Biomolecular MRI Reporters: evolution of new mechanisms Publication date: Available online 3 June 2017 Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br> Author(s): Arnab Mukherjee, Hunter C. Davis, Pradeep Ramesh, George J. Lu, Mikhail G. Shapiro</br> Magnetic resonance imaging (MRI) is a powerful technique for observing the function of specific cells and molecules inside living organisms. However, compared to optical microscopy, in which fluorescent protein reporters are available to visualize hundreds of cellular functions ranging from...
nmrlearner Journal club 0 06-05-2017 03:02 AM
[NMR paper] Mechanisms of amyloid formation revealed by solution NMR.
Mechanisms of amyloid formation revealed by solution NMR. Related Articles Mechanisms of amyloid formation revealed by solution NMR. Prog Nucl Magn Reson Spectrosc. 2015 Aug;88-89:86-104 Authors: Karamanos TK, Kalverda AP, Thompson GS, Radford SE Abstract Amyloid fibrils are proteinaceous elongated aggregates involved in more than fifty human diseases. Recent advances in electron microscopy and solid state NMR have allowed the characterization of fibril structures to different extents of refinement. However, structural details...
nmrlearner Journal club 0 08-19-2015 03:24 PM
Mechanisms of amyloid formation revealed by solution NMR
Mechanisms of amyloid formation revealed by solution NMR Publication date: Available online 26 May 2015 Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br> Author(s): Theodoros K. Karamanos , Arnout P. Kalverda , Gary S. Thompson , Sheena E. Radford</br> Amyloid fibrils are proteinaceous elongated aggregates involved in more than fifty human diseases. Recent advances in electron microscopy and solid state NMR have allowed the characterization of fibril structures to different extents of refinement. However, structural details about the mechanism of...
nmrlearner Journal club 0 05-28-2015 12:56 AM
The C solid DNP mechanisms with perchlorotriphenylmethyl radicals - the role of Cl
From The DNP-NMR Blog: The C solid DNP mechanisms with perchlorotriphenylmethyl radicals - the role of Cl Vigier, F.M., et al., The C solid DNP mechanisms with perchlorotriphenylmethyl radicals - the role of Cl. Phys Chem Chem Phys, 2014. http://www.ncbi.nlm.nih.gov/pubmed/25096750
nmrlearner News from NMR blogs 0 08-16-2014 03:59 AM
On Mechanisms of Dynamic Nuclear Polarization in Solids
From The DNP-NMR Blog: On Mechanisms of Dynamic Nuclear Polarization in Solids Thurber, K.R. and R. Tycko, On Mechanisms of Dynamic Nuclear Polarization in Solids. Israel Journal of Chemistry, 2013: p. n/a-n/a. http://dx.doi.org/10.1002/ijch.201300116
nmrlearner News from NMR blogs 0 02-25-2014 12:44 AM
[NMR paper] Asymmetric doublets in MAS NMR: coherent and incoherent mechanisms.
Asymmetric doublets in MAS NMR: coherent and incoherent mechanisms. Related Articles Asymmetric doublets in MAS NMR: coherent and incoherent mechanisms. Magn Reson Chem. 2007 Dec;45 Suppl 1:S161-73 Authors: Skrynnikov NR Abstract It has been long noted that J-resolved doublets observed in solid-state MAS experiments are asymmetric. The asymmetry has been attributed to a coherent interference effect involving dipolar and CSA interactions. Recently, Bernd Reif and co-workers suggested that under fast MAS conditions the coherent portion...
nmrlearner Journal club 0 04-03-2013 08:22 PM
NMR reveals novel mechanisms of protein activity regulation.
NMR reveals novel mechanisms of protein activity regulation. NMR reveals novel mechanisms of protein activity regulation. Protein Sci. 2011 Mar 14; Authors: Kalodimos CG NMR spectroscopy is one of the most powerful tools for the characterization of biomolecular systems. A unique aspect of NMR is its capacity to provide an integrated insight into both the structure and intrinsic dynamics of biomolecules. In addition, NMR can provide site-resolved information about the conformation entropy of binding, as well as about energetically excited...
nmrlearner Journal club 0 03-16-2011 04:15 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 05:04 PM.


Map