Encyclopedia of Magnetic Resonance: new entries

eMagRes (2013) volume 2, issue 3

A.J. Simpson, D. Courtier-Murias, J.G. Longstaffe, H. Masoom, R. Soong, L. Lam, A. Sutrisno, H. Farooq, M.J. Simpson, W.E. Maas, M. Fey, B. Andrew, J. Struppe, H. Hutchins, S. Krishnamurthy, R. Kumar, M. Monette, H.J. Stronks, "Environmental Comprehensive Multiphase NMR," eMagRes 2 (2013) 399–414. http://dx.doi.org/10.1002/9780470034590.emrstm1337

W.L. Meerts, C.A. de Lange, A.C.J. Weber, E.E. Burnell, "Analysis of Complex High-Resolution NMR Spectra by Sophisticated Evolutionary Strategies," eMagRes 2 (2013) 437–450. http://dx.doi.org/10.1002/9780470034590.emrstm1309

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," CrystEngComm 15 (2013) 8808-8822. http://dx.doi.org/10.1039/c3ce41233d

EFGShield, ver. 4.0 - new version with GUI now available for Gaussian, CASTEP, and ADF files

Dear colleague,

“EFGShield” is our software for the parsing and analysis of shielding and EFG data from Gaussian output files. Thanks to the work of my students Nuiok Dicaire and Fred Perras, I am pleased to announce that a new and improved version of EFGShield with a GUI is now available. There are many advantages to the new version which are summarized in the attached pdf. Most importantly, CASTEP and ADF output files can now be used in addition to Gaussian files.

Instructions are also provided in the attached pdf.

I encourage you to download the new version and hope you find it useful. Please go to my website and click on the “Software” link in the menu on the left.

http://mysite.science.uottawa.ca/dbryce/

Regards,
Dave Bryce

** **
Prof. David L. Bryce, Ph.D.
Department of Chemistry
10 Marie Curie Private
University of Ottawa
Ottawa, Ontario K1N6N5
Canada

Phone 613-562-5800 ext 2018
Fax 613-562-5170
Email [dbryce "at" uottawa.ca]
Web http://mysite.science.uottawa.ca/dbryce/

Associate Editor Canadian Journal of Chemistry
http://www.nrcresearchpress.com/journal/cjc

MOOT XXVI NMR Symposium, Kingston, ON, October 25-27, 2013

MOOT XXVI NMR Symposium registration deadline was extended to September 30, 2013. Please make sure we have your abstract information by then.

In the coming weeks, we will send around a program and will notify those who were selected to give an oral presentation.

If you have any stellar undergraduate students, please put their names forward for an undergraduate travel award to MOOT XXVI in Kingston.

For more information visit http://www.mootnmr.org

Your MOOT XXVI Organizing Committee,

Seth Chitayat and Gang Wu
http://www.mootnmr.org

NMR paper in Nature Methods

S. Wang, R.A. Munro, L. Shi, I. Kawamura, T. Okitsu, A. Wada, S.-Y. Kim, K.-H. Jung, L.S. Brown and V. Ladizhansky, "Solid-state NMR spectroscopy structure determination of a lipid-embedded heptahelical membrane protein,"Nature Methods (2013) online. http://dx.doi.org/10.1038/nmeth.2635

"Research May Lead to New Drugs for Heart Disease, Other Ailments" September 09, 2013 - News Release, University of Guelph  http://www.uoguelph.ca/news/2013/09/research_may_le.html

Cover article in the Journal of Physical Chemistry C

Peng He, Jun Xu, Victor V. Terskikh, Andre Sutrisno, Heng-Yong Nie, and Yining Huang, "Identification of Non-equivalent Framework Oxygen Species in Metal-organic Frameworks by 17O Solid-state NMR," Journal of Physical Chemistry C 117 (2013) 16953–16960. (Cover Article) http://dx.doi.org/10.1021/jp403512m

17O solid-state NMR spectra provide signatures of various oxygen species in metal-organic frameworks. We successfully prepared several prototypical 17O -enriched metal-organic frameworks (MOFs). Due to the diversity of MOF-based materials, different types of MOFs require different isotopic enrichment methods to effectively incorporate 17O from 17O-enriched H2O. Several synthetic strategies for 17O-enrichment were discussed. Using these 17O-enriched MOFs, we were able to acquire 17O solid-state NMR spectra at a magnetic field of 21.1 T. They provide distinct spectral signatures of various key oxygen species commonly existing in representative MOFs.

This cover article features results obtained using the 21.1 T solid-state NMR spectrometer at the National Ultrahigh-Field NMR Facility for Solids (Ottawa, ON). If you are interested in using this spectrometer in your research please contact the Facility Manager http://nmr900.ca

"Canadian NMR Research" News Bulletin

Colleagues and fellow MR-enthusiasts,

the Summer 2013 issue of the "Canadian NMR Research" bulletin has arrived, our traditional mix of news and research updates. Thank you all who contributed and shared their news with the community. You are welcome to forward this bulletin to your colleagues and students. http://nmr900.ca/nmr_bulletin.html

NMR paper in Science

J.-F. Trempe, V. Sauvé, K. Grenier, M. Seirafi, M.Y. Tang, M. Ménade, S. Al-Abdul-Wahid, J. Krett, K. Wong, G. Kozlov, B. Nagar, E.A. Fon, K. Gehring, "Structure of Parkin Reveals Mechanisms for Ubiquitin Ligase Activation," Science 340 (2013) 1451-1455.
http://dx.doi.org/10.1126/science.1237908

NSERC 2013 Competition Results

Discovery Grants [NSERC]

Richard Epand (McMaster) Membrane Interactions and Diacylglycerol Kinases Michael Gerken (Lethbridge) Sulfur in Inorganic Fluorine Chemistry and the Development of a New Class of Weakly Coordinating Anions Michel Lafleur (Montréal) Characterizing, Understanding and Exploiting lipid-lipid interactions Isabelle Marcotte (Québec à Montréal) Nuclear magnetic resonance study of membrane interactions: from intact microorganisms to model membranes Igor Mastikhin (New Brunswick) Magnetic Resonance Imaging of two-phase systems Lawrence McIntosh (UBC) Glycosidases and Glycosyl Transferases Scott Prosser (Toronto) Protein Functional Dynamics and Energy Landscapes Giles Santyr (Western) Novel Approaches for Hyperpolarized Xenon-129 Magnetic Resonance Imagin Abdelhamid Sayari (Ottawa) Nanostructured Materials for Separation and Catalysis Simon Sharpe (Toronto) Structure, assembly, and biological activity of amyloid peptides and proteins George Shimizu (Calgary) Synthesis and properties of metal organic frameworks Roderick Wasylishen (Alberta) Magnetic Resonance Studies of Molecular Structure and Dynamics Anand Yethiraj (Memorial) Tunable hydrodynamics and restricted motions: probing dynamics and the mechanisms of self-organization in soft matter Tom Ziegler (Calgary) The development of new density functional based methods and their application to catalysis Josef Zwanziger (Dalhousie) Structure/Property Relationships in Inorganic Glasses

Discovery Accelerator Supplement $120,000 over three years

Scott Prosser (Toronto) Protein Functional Dynamics and Energy Landscapes

Research Tools and Instruments (RTI)

Kim Baines (Western) Replacement Probe for Inova 600 MHz NMR Spectrometer Steve Bourgault, Isabelle Marcotte and Borhane Annabi (Québec à Montréal) A protein purification platform for biochemistry and structural biology research Richard Epand (McMaster) Isothermal titration calorimeter Scott Prosser (Toronto) Essential Equipment for Membrane Protein Preparation and Purification

Cover article in the Journal of the American Chemical Society

Algirdas Velyvis and Lewis E. Kay, "Measurement of Active Site Ionization Equilibria in the 670 kDa Proteasome Core Particle Using Methyl-TROSY NMR," J. Am. Chem. Soc. 135 (2013) 9259–9262. (cover article) http://dx.doi.org/10.1021/ja403091c