Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

		BioNMR > Educational resources > Journal club
Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

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:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

07-22-2016, 01:34 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,191

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

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

Ieuan D. Seymour, Derek S. Middlemiss, David M. Halat, Nicole M. Trease, Andrew J. Pell and Clare P. Grey

Journal of the American Chemical Society
DOI: 10.1021/jacs.6b05747

Source: Journal of the American Chemical Society

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
NMR Restrained Protein Structure Calculations in Implicit Water/MembraneEnvironments NMR Restrained Protein Structure Calculations in Implicit Water/MembraneEnvironments Publication date: 16 February 2016 Source:Biophysical Journal, Volume 110, Issue 3, Supplement 1</br> Author(s): Ye Tian, Charles Schwieters, Stanley Opella, Francesca Marassi</br> </br></br> </br></br> More...	nmrlearner	Journal club	0	02-17-2016 07:50 PM
Development of 43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials Development of 43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials Available online 17 May 2012 Publication year: 2012 Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br> </br> Graphical abstract	nmrlearner	Journal club	0	12-15-2012 09:51 AM
Development of 43Ca NMR Solid State NMR Spectroscopy as a Probe of Local Structure in Inorganic and Molecular Materials Development of 43Ca NMR Solid State NMR Spectroscopy as a Probe of Local Structure in Inorganic and Molecular Materials Publication year: 2012 Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br> Danielle Laurencin, Mark E. Smith</br> Graphical abstract http://origin-ars.els-cdn.com/content/image/1-s2.0-S0079656512000684-fx1.jpg Graphical abstract Highlights	nmrlearner	Journal club	0	05-17-2012 11:37 PM
Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics Fre?de?ric Blanc, Derek S. Middlemiss, Zhehong Gan and Clare P. Grey http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja2053557/aop/images/medium/ja-2011-053557_0006.gif Journal of the American Chemical Society DOI: 10.1021/ja2053557 http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/R27buwz0vpI	nmrlearner	Journal club	1	10-14-2011 08:08 AM
[Question from NMRWiki Q&A forum] paramagnetic oxygen in solution NMR paramagnetic oxygen in solution NMR A student is running a kinetics experiment in a J-Young tube under 5-10 atm of oxygen, much like in this journal article:http://pubs.acs.org/doi/abs/10.1021/ja9061932 Student is seeing reduction in signal from his compound (slightly polar) and his internal standard (non-polar). Obviously paramagnetic oxygen? The part I can't figure out: student is NOT seeing a reduction in his solvent peak. Solvent is benzene or toluene. I am assuming he is using at least some deuterated solvent. I have found a lot of literature on the interaction of paramagnetic...	nmrlearner	News from other NMR forums	0	06-03-2011 12:11 AM
[NMR paper] Oxygen as a paramagnetic probe of membrane protein structure by cysteine mutagenesis Oxygen as a paramagnetic probe of membrane protein structure by cysteine mutagenesis and (19)F NMR spectroscopy. Related Articles Oxygen as a paramagnetic probe of membrane protein structure by cysteine mutagenesis and (19)F NMR spectroscopy. J Am Chem Soc. 2002 Feb 27;124(8):1778-81 Authors: Luchette PA, Prosser RS, Sanders CR Oxygen solubility increases toward the hydrophobic interior of membranes. Using NMR, this O(2) solubility gradient gives rise to an exquisite range of position-dependent paramagnetic effects at partial pressures of 100...	nmrlearner	Journal club	0	11-24-2010 08:49 PM
Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoreti Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31P and 7Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates Jongsik Kim, Derek S. Middlemiss, Natasha A. Chernova, Ben Y. X. Zhu, Christian Masquelier and Clare P. Grey http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja102678r/aop/images/medium/ja-2010-02678r_0003.gif Journal of the American Chemical Society DOI: 10.1021/ja102678r http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA...	nmrlearner	Journal club	0	11-17-2010 06:08 PM
[NMR paper] 1H-NMR assignments and local environments of aromatic residues in bovine, human and g 1H-NMR assignments and local environments of aromatic residues in bovine, human and guinea pig variants of alpha-lactalbumin. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www3.interscience.wiley.com-aboutus-images-wiley_interscience_pubmed_logo_FREE_120x27.gif Related Articles 1H-NMR assignments and local environments of aromatic residues in bovine, human and guinea pig variants of alpha-lactalbumin. Eur J Biochem. 1992 Dec 15;210(3):699-709 Authors: Alexandrescu AT, Broadhurst RW, Wormald C, Chyan CL, Baum J, Dobson CM 1H-NMR...	nmrlearner	Journal club	0	08-21-2010 11:45 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 On Trackbacks are Off Pingbacks are Off Refbacks are Off