NMR900 blog CrystEngComm themed issue on NMR Crystallography

		BioNMR > NMR community > News from NMR blogs
[NMR900 blog] CrystEngComm themed issue on NMR Crystallography

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:

Thread Tools

Search this Thread

Rate Thread

Display Modes

10-18-2013, 05:45 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,733

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

CrystEngComm themed issue on NMR Crystallography

CrystEngComm themed issue on NMR Crystallography

issue 43, 21 November 2013, Page 8589 to 8850
guest-edited by John A. Ripmeester (NRC) and Roderick E. Wasylishen (Alberta)

Canadian contributions

J.A. Ripmeester and R.E. Wasylishen, "NMR crystallography," (Editorial) CrystEngComm 15 (2013) 8598-8598.
http://dx.doi.org/10.1039/c3ce90151c
L. O'Dell, R. He and J. Pandohee, "Identifying H-N proximities in solid-state NMR using 14N overtone irradiation under fast MAS," CrystEngComm 15 (2013) 8657-8667. (Cover Article) http://dx.doi.org/10.1039/c3ce40967h
F.A. Perras, I. Korobkov and D.L. Bryce, "NMR Crystallography of Sodium Diphosphates: Combining Dipolar, Shielding, Quadrupolar, Diffraction, and Computational Information," CrystEngComm 15 (2013) 8727-8738. http://dx.doi.org/10.1039/c3ce40875b
B. Zhou, V.K. Michaelis, S. Kroeker, J.E.C. Wren, Y. Yao, B.L. Sherriff, and Y. Pan, "11B and 23Na Solid-State NMR and Density Functional Theory Studies of Electric Field Gradients at Boron Sites in Ulexite," CrystEngComm 15 (2013) 8739-8747. http://dx.doi.org/10.1039/c3ce41251b
D.H. Brouwer and K.P. Langendoen, "A graph theory approach to structure solution of network materials from two-dimensional solidstate NMR data," CrystEngComm 15 (2013) 8748-8762. http://dx.doi.org/10.1039/c3ce41058g
P.J. Pallister, I.L. Moudrakovski, G.D. Enright and J.A. Ripmeester,"Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations," CrystEngComm15(2013) 8808-8822.
http://dx.doi.org/10.1039/c3ce41233d

Read complete story on NMR900 blog

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
MRC Special Issue on NMR of small molecules in anisotropic media MRC Special Issue on NMR of small molecules in anisotropic media http://www.spectroscopynow.com/common/images/thumbnails/13c3df44525.jpgWithin this supplement issue of the international journal, Magnetic Resonance in Chemistry, experts publish their new NMR methodologies for the analysis of small organic molecules oriented in weak alignment media. An emerging field with room for new discoveries and developments, readers will be inspired to bring this knowledge into their everyday work. Source: Spectroscopynow.com	nmrlearner	General	0	02-03-2013 08:49 AM
[NMR900 blog] Special issue of the Journal of Magnetic Resonance Special issue of the Journal of Magnetic Resonance Volume 213, Issue 2, Pages 213-574 (December 2011) Magnetic Moments, Groundbreaking papers from the pages of the Journal of Magnetic Resonance - and recollections from the scientists behind them. http://www.sciencedirect.com/science/journal/10907807/213/2 To celebrate the 2011 International Year of Chemistry JMR has assembled a collection of reprints of some of the most significant papers published in the journal since its inception over 40 years ago. These reprints are accompanied by video/audio commentaries by their authors...	nmrlearner	News from NMR blogs	0	12-11-2011 07:57 AM
[NMR900 blog] Science: Special Issue on Superconductivity Science: Special Issue on Superconductivity Science magazine celebrates the 100th anniversary of the discovery of superconductivity by Heike Kammerlingh Onnes in April 1911. Science, 8 April 2011, volume 332, issue 6026 http://www.sciencemag.org/content/332/6026.toc#SpecialIssue https://blogger.googleusercontent.com/tracker/8663203727601106205-7132561753860074354?l=nmr900.blogspot.com Read complete story on NMR900 blog	nmrlearner	News from NMR blogs	0	04-07-2011 11:40 PM
A topical issue: NMR investigations of molecular dynamics A topical issue: NMR investigations of molecular dynamics A topical issue: NMR investigations of molecular dynamics Content Type Journal Article Pages 1-4 DOI 10.1007/s10858-009-9345-8 Authors	nmrlearner	Journal club	0	01-09-2011 12:46 PM
[NMR900 blog] Magnetic Resonance in Chemistry: a computational issue Magnetic Resonance in Chemistry: a computational issue A special issue of Magnetic Resonance in Chemistry on Quantum-Chemical Computations of Magnetic Resonance Parameters (2010, volume 48, issue S1) has been finalized and is now available online. Canadian contributions E.S. Kadantsev and T. Ziegler, "First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids", Magnetic Resonance in Chemistry 48 (2010) S2-S10. http://dx.doi.org/10.1002/mrc.2655 D.L. Bryce "A computational investigation of J couplings involving 27Al, 17O, and 31P," Magnetic...	nmrlearner	News from NMR blogs	0	11-22-2010 07:08 PM
[NMR900 blog] Special Issue of the Canadian Journal of Chemistry honouring Rod Wasylishen Special Issue of the Canadian Journal of Chemistry honouring Rod Wasylishen The Canadian Journal of Chemistry, the Canadian Society for Chemistry's principal medium for publication of research, is preparing a special issue to honour the career contributions of Professor Roderick E. Wasylishen, Canada Research Chair in Physical Chemistry at the University of Alberta. The issue is scheduled to be published in July 2011. Rod continues to have enormous impact on the field of NMR spectroscopy in Canada and worldwide. He has won numerous awards including the Gerhard Herzberg Award from the...	nmrlearner	News from NMR blogs	0	08-22-2010 02:30 AM
[NMR900 blog] Magnetic Resonance in Chemistry: computational issue Magnetic Resonance in Chemistry: computational issue Magnetic Resonance in Chemistry is putting together a special issue on "the Quantum-Chemical Calculations and their applications". Many papers from this issue, including several invited papers from Canadian groups, are already available online (Early View). D.H. Brouwer, I.L. Moudrakovski, R.J. Darton, R.E. Morris, "Comparing quantum chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy", Magnetic Resonance in Chemistry (2010) online. (Invited Article, Special Issue)...	nmrlearner	News from NMR blogs	0	08-22-2010 02:30 AM
[NMR900 blog] Magnetic Resonance in Chemistry: computational issue Magnetic Resonance in Chemistry: computational issue Magnetic Resonance in Chemistry is putting together a special issue on "the Quantum-Chemical Calculations and their applications". Many papers from this issue, including several invited papers from Canadian groups, are already available online (Early View). D.H. Brouwer, I.L. Moudrakovski, R.J. Darton, R.E. Morris, "Comparing quantum chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopy", Magnetic Resonance in Chemistry (2010) online. (Invited Article, Special Issue)...	nmrlearner	News from NMR blogs	0	08-22-2010 02:18 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 Off Trackbacks are Off Pingbacks are Off Refbacks are Off