NMR paper Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

		BioNMR > Educational resources > Journal club
[NMR paper] Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

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

06-17-2022, 08:24 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

Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

Electron correlation and vibrational effects in predictions of paramagnetic NMR shifts

Electronic structure calculations are fundamentally important for the interpretation of nuclear magnetic resonance (NMR) spectra from paramagnetic systems that include organometallic and inorganic compounds, catalysts, or metal-binding sites in proteins. Prediction of induced paramagnetic NMR shifts requires knowledge of electron paramagnetic resonance (EPR) parameters: the electronic g tensor, zero-field splitting D tensor, and hyperfine A tensor. The isotropic part of A, called the hyperfine...

More...

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR paper] The anti-neuroinflammatory effects of Clinacanthus nutans leaf extract on metabolism elucidated through 1H NMR in correlation with cytokines microarray. The anti-neuroinflammatory effects of Clinacanthus nutans leaf extract on metabolism elucidated through 1H NMR in correlation with cytokines microarray. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--journals.plos.org-plosone-resource-img-external-pone_120x30.png http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/https:--www.ncbi.nlm.nih.gov-corehtml-pmc-pmcgifs-pubmed-pmc.png Related Articles The anti-neuroinflammatory effects of Clinacanthus nutans leaf extract on metabolism elucidated through 1H NMR in correlation with cytokines microarray....	nmrlearner	Journal club	0	10-30-2020 11:08 PM
Electron Paramagnetic Resonance Instrumentation #DNPNMR From The DNP-NMR Blog: Electron Paramagnetic Resonance Instrumentation #DNPNMR Instrumentation for DNP-NMR spectroscopy has many similar components to instrumentation for EPR spectroscopy. This is a comprehensive review of the current state-of-the-art in EPR instrumentation, covering all aspects from magnet technology, pulse generation, detection and resonator design.	nmrlearner	News from NMR blogs	0	06-03-2020 09:31 AM
Electron Paramagnetic Resonance Aids Cancer Drug - News-Medical.net http://www.bionmr.com//t3.gstatic.com/images?q=tbn:ANd9GcQUkFxhFMBvMN_UKHHsYZXQZVhkjW-37OI3IYZu4ixYzcyo2Okfjp1AppNuzpLlLI-NJ2v57I-m News-Medical.net <img alt="" height="1" width="1"> Electron Paramagnetic Resonance Aids Cancer Drug News-Medical.net Compared with nuclear magnetic resonance (NMR), EPR offers improved sensitivity, and can be used within a shorter time-frame and in larger molecules. EPR can also be used in conjunction with a spin-labeled protein, in which a stable radical is used to ... Electron Paramagnetic Resonance Aids Cancer Drug - News-Medical.net	nmrlearner	Online News	0	08-30-2017 10:52 AM
[NMR paper] Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds. Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds. Towards Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds. J Phys Chem B. 2015 Aug 14; Authors: Rorick A, Michael MA, Yang L, Zhang Y Abstract Oxygen is an important element in most biologically significant molecules and experimental solid-state...	nmrlearner	Journal club	0	08-15-2015 04:01 PM
[NMR paper] pH-Independence of trialanine and the effects of termini blocking in short peptides: a combined vibrational, NMR, UVCD, and molecular dynamics study. pH-Independence of trialanine and the effects of termini blocking in short peptides: a combined vibrational, NMR, UVCD, and molecular dynamics study. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles pH-Independence of trialanine and the effects of termini blocking in short peptides: a combined vibrational, NMR, UVCD, and molecular dynamics study. J Phys Chem B. 2013 Apr 11;117(14):3689-706 Authors: Toal S, Meral D, Verbaro D, Urbanc B, Schweitzer-Stenner R Abstract...	nmrlearner	Journal club	0	09-24-2013 10:18 AM
Phase cycling with a 240 GHz, free electron laser-powered electron paramagnetic resonance spectrometer From the The DNP-NMR Blog: Phase cycling with a 240 GHz, free electron laser-powered electron paramagnetic resonance spectrometer This is not an article directly related to DNP spectroscopy. However, it shows the tremendous progress made in the development of high-frequency, high-power sources that can be utilized for high-field EPR and eventually DNP experiments. <div>Edwards, D.T., et al., Phase cycling with a 240 GHz, free electron laser-powered electron paramagnetic resonance spectrometer. Phys. Chem. Chem. Phys., 2013.	nmrlearner	News from NMR blogs	0	04-15-2013 08:52 AM
31P NMR correlation maps of 18O/16O chemical shift isotopic effects for phosphometabolite labeling studies 31P NMR correlation maps of 18O/16O chemical shift isotopic effects for phosphometabolite labeling studies Abstract Intramolecular correlations among the 18O-labels of metabolic oligophosphates, mapped by J-decoupled 31P NMR 2D chemical shift correlation spectroscopy, impart stringent constraints to the 18O-isotope distributions over the whole oligophosphate moiety. The multiple deduced correlations of isotopic labels enable determination of site-specific fractional isotope enrichments and unravel the isotopologue statistics. This approach ensures accurate determination of 18O-labeling...	nmrlearner	Journal club	0	06-06-2011 12:53 AM
[NMR paper] Determination of the electron relaxation rates in paramagnetic metal complexes: appli Determination of the electron relaxation rates in paramagnetic metal complexes: applicability of available NMR methods. Related Articles Determination of the electron relaxation rates in paramagnetic metal complexes: applicability of available NMR methods. J Magn Reson. 2004 Apr;167(2):169-77 Authors: Jensen MR, Led JJ Four different approaches for determining the electron relaxation rates in paramagnetic metallo-proteins are investigated, using a paramagnetic Ni2+ complex of a protein as an example. All four approaches rely on the...	nmrlearner	Journal club	0	11-24-2010 09:51 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