ModelingTi/Ge Distribution in LiTi2–xGex(PO4)3 NASICON Seriesby 31P MAS NMR and First-PrinciplesDFT Calculations

		BioNMR > Educational resources > Journal club
ModelingTi/Ge Distribution in LiTi2–xGex(PO4)3 NASICON Seriesby 31P MAS NMR and First-PrinciplesDFT 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

07-20-2016, 08:15 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

ModelingTi/Ge Distribution in LiTi2–xGex(PO4)3 NASICON Seriesby 31P MAS NMR and First-PrinciplesDFT Calculations

ModelingTi/Ge Distribution in LiTi2–xGex(PO4)3 NASICON Seriesby 31P MAS NMR and First-PrinciplesDFT Calculations

Virginia Diez-Go?mez, Kamel Arbi and Jesu?s Sanz

Journal of the American Chemical Society
DOI: 10.1021/jacs.6b03583

Source: Journal of the American Chemical Society

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR paper] The determination of pair distance distribution by double electron-electron resonance: Regularization by the length of distance discretization with Monte Carlo calculations The determination of pair distance distribution by double electron-electron resonance: Regularization by the length of distance discretization with Monte Carlo calculations Publication date: Available online 2 June 2016 Source:Journal of Magnetic Resonance</br> Author(s): Sergei A. Dzuba</br> Pulsed double electron-electron resonance technique (DEER, or PELDOR) is applied to study conformations and aggregation of peptides, proteins, nucleic acids, and other macromolecules. For a pair of spin labels, experimental data allows for determination of their distance...	nmrlearner	Journal club	0	06-03-2016 04:52 PM
Conformational dynamics and distribution of nitroxide spin labels Conformational dynamics and distribution of nitroxide spin labels Publication date: Available online 18 April 2013 Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br> Author(s): Gunnar Jeschke</br> Long-range distance measurements based on paramagnetic relaxation enhancement (PRE) in NMR, quantification of surface water dynamics near biomacromolecules by Overhauser dynamic nuclear polarization (DNP) and sensitivity enhancement by solid-state DNP all depend on introducing paramagnetic species into an otherwise diamagnetic NMR sample. The species can be...	nmrlearner	Journal club	0	04-18-2013 10:12 PM
[NMR paper] Reinvestigation by phosphorus NMR of lipid distribution in bicelles. Reinvestigation by phosphorus NMR of lipid distribution in bicelles. Related Articles Reinvestigation by phosphorus NMR of lipid distribution in bicelles. Biophys J. 2005 Mar;88(3):1887-901 Authors: Triba MN, Warschawski DE, Devaux PF Mixtures of dimyristoyl-phosphatidylcholine (DMPC) and dihexanoyl-phosphatidylcholine (DHPC) in water form disks also called bicelles and different bilayer organizations when the mol ratio of the two lipids and the temperature are varied. The spontaneous alignment in a magnetic field of these bilayers above the...	nmrlearner	Journal club	0	11-24-2010 10:03 PM
[NMR paper] The influence of internuclear spatial distribution and instrument noise on the precis The influence of internuclear spatial distribution and instrument noise on the precision of distances determined by solid state NMR of isotopically enriched proteins. Related Articles The influence of internuclear spatial distribution and instrument noise on the precision of distances determined by solid state NMR of isotopically enriched proteins. J Biomol NMR. 2003 Nov;27(3):235-59 Authors: Gehman JD, Paulson EK, Zilm KW The relative merits of different isotopic enrichment strategies that might be used in solid state NMR protein structure...	nmrlearner	Journal club	0	11-24-2010 09:16 PM
[NMR paper] Orientational distribution of alpha-helices in the colicin B and E1 channel domains: Orientational distribution of alpha-helices in the colicin B and E1 channel domains: a one and two dimensional 15N solid-state NMR investigation in uniaxially aligned phospholipid bilayers. Related Articles Orientational distribution of alpha-helices in the colicin B and E1 channel domains: a one and two dimensional 15N solid-state NMR investigation in uniaxially aligned phospholipid bilayers. Biochemistry. 1998 Jan 6;37(1):16-22 Authors: Lambotte S, Jasperse P, Bechinger B Thermolytic fragments of the channel-forming bacterial toxins colicin...	nmrlearner	Journal club	0	11-17-2010 11:06 PM
[NMR paper] Comparison between the phi distribution of the amino acids in the protein database an Comparison between the phi distribution of the amino acids in the protein database and NMR data indicates that amino acids have various phi propensities in the random coil conformation. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Comparison between the phi distribution of the amino acids in the protein database and NMR data indicates that amino acids have various phi propensities in the random coil conformation. J Mol Biol. 1995 Nov 24;254(2):322-33 Authors: Serrano L ...	nmrlearner	Journal club	0	08-22-2010 03:50 AM

« 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