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 10-19-2020, 05:07 PM
nmrlearner's Avatar
Senior Member
 
Join Date: Jan 2005
Posts: 23,327
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 Balancing dipolar and exchange coupling in biradicals to maximize cross effect dynamic nuclear polarization #DNPNMR

From The DNP-NMR Blog:

Balancing dipolar and exchange coupling in biradicals to maximize cross effect dynamic nuclear polarization #DNPNMR

Equbal, Asif, Kan Tagami, and Songi Han. “Balancing Dipolar and Exchange Coupling in Biradicals to Maximize Cross Effect Dynamic Nuclear Polarization.” Physical Chemistry Chemical Physics 22, no. 24 (2020): 13569–79.


https://doi.org/10.1039/D0CP02051F.


Dynamic nuclear polarization (DNP) by the Cross Eect (CE) has become a game changer for solid-state nuclear magnetic resonance (NMR) spectroscopy. The eciency of CE-DNP depends on the strength of the electron-electron coupling in biradical polarizing agents. Hence, the focus lately has been on designing biradicals with a large net exchange (J) and dipolar (D) coupling. In this study, we reveal that the crucial factor for CE-DNP is not the sum, J+D, but rather the relative magnitude of J and D, expressed as the J/D ratio. We show that the mechanistic basis of this interference lies in the isotropic v.s. the anisotropic nature of the J and D couplings, respectively. This interference can lead to a small (eective) electron-electron coupling for many orientations even when J+D is large, resulting in non-adiabatic rotor-events. We find that when 0< jJ/Dj < 1 the CE-DNP eciency is attenuated for the majority of orientations, with greater attenuation observed at higher magnetic elds and faster Magic-Angle Spinning (MAS) frequency. The interference eect of J and D coupling introduced in this study can explain why many biradicals with high or comparable J + D still show signicantly divergent DNP performances. We debut J/D as a consequential criteria for designing ecient biradicals to robustly perform across a large range of B0 elds and MAS frequencies.


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
Dipolar Order Mediated 1H -> 13C Cross-Polarization for Dissolution-Dynamic Nuclear Polarization #DNPNMR
From The DNP-NMR Blog: Dipolar Order Mediated 1H -> 13C Cross-Polarization for Dissolution-Dynamic Nuclear Polarization #DNPNMR Elliott, Stuart J., Samuel F. Cousin, Quentin Chappuis, Olivier Cala, Morgan Ceillier, Aurélien Bornet, and Sami Jannin. “Dipolar Order Mediated 1H -> 13C Cross-Polarization for Dissolution-Dynamic Nuclear Polarization.” Preprint. Hyperpolarization/Pulse-sequence development, February 20, 2020. https://doi.org/10.5194/mr-2020-4
nmrlearner News from NMR blogs 0 04-29-2020 04:16 PM
De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization #DNPNMR
From The DNP-NMR Blog: De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization #DNPNMR Mentink-Vigier, Frédéric, Anne-Laure Barra, Johan van Tol, Sabine Hediger, Daniel Lee, and Gaël De Paëpe. “De Novo Prediction of Cross-Effect Efficiency for Magic Angle Spinning Dynamic Nuclear Polarization.” Physical Chemistry Chemical Physics 21, no. 4 (2019): 2166–76. https://doi.org/10.1039/C8CP06819D.
nmrlearner News from NMR blogs 0 05-06-2019 04:47 PM
Bis-Gadolinium Complexes for Solid Effect and Cross Effect Dynamic Nuclear Polarization #DNPNMR
From The DNP-NMR Blog: Bis-Gadolinium Complexes for Solid Effect and Cross Effect Dynamic Nuclear Polarization #DNPNMR p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica} Kaushik, M., et al., Bis-Gadolinium Complexes for Solid Effect and Cross Effect Dynamic Nuclear Polarization. Angew Chem Int Ed Engl, 2017. 56(15): p. 4295-4299. https://www.ncbi.nlm.nih.gov/pubmed/28319293
nmrlearner News from NMR blogs 0 07-15-2017 05:05 PM
Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization #DNPNMR
From The DNP-NMR Blog: Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization #DNPNMR p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica} Kubicki, D.J., et al., Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization. Chem. Sci., 2016. 7(1): p. 550-558. http://dx.doi.org/10.1039/C5SC02921J
nmrlearner News from NMR blogs 0 01-06-2017 07:43 PM
Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization #DNPNMR
From The DNP-NMR Blog: Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization #DNPNMR p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica} Kubicki, D.J., et al., Rational design of dinitroxide biradicals for efficient cross-effect dynamic nuclear polarization. Chem. Sci., 2016. 7(1): p. 550-558. http://dx.doi.org/10.1039/C5SC02921J
nmrlearner News from NMR blogs 0 12-19-2016 03:37 AM
Correction: Theory of solid effect and cross effect dynamic nuclear polarization with half-integer high-spin metal polarizing agents in rotating solids #DNPNMR
From The DNP-NMR Blog: Correction: Theory of solid effect and cross effect dynamic nuclear polarization with half-integer high-spin metal polarizing agents in rotating solids #DNPNMR p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica} Corzilius, B., Correction: Theory of solid effect and cross effect dynamic nuclear polarization with half-integer high-spin metal polarizing agents in rotating solids. Phys. Chem. Chem. Phys., 2016. 18(42): p. 29643-29643. http://dx.doi.org/10.1039/C6CP90249A
nmrlearner News from NMR blogs 0 12-17-2016 07:18 AM
Theory of solid effect and cross effect dynamic nuclear polarization with half-integer high-spin metal polarizing agents in rotating solids #DNPNMR
From The DNP-NMR Blog: Theory of solid effect and cross effect dynamic nuclear polarization with half-integer high-spin metal polarizing agents in rotating solids #DNPNMR p.p1 {margin: 0.0px 0.0px 0.0px 36.0px; text-indent: -36.0px; font: 12.0px Helvetica} Corzilius, B., Theory of solid effect and cross effect dynamic nuclear polarization with half-integer high-spin metal polarizing agents in rotating solids. Phys. Chem. Chem. Phys., 2016. 18(39): p. 27190-27204. http://dx.doi.org/10.1039/C6CP04621E
nmrlearner News from NMR blogs 0 11-21-2016 11:02 PM
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
nmrlearner News from NMR blogs 0 10-30-2015 02:37 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 10:38 AM.


Map