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Canadian NMR Research

News Bulletin #6.3

Summer 2012

Canadian NMR News

contributed by Andrew Lewis (SFU)

SFU Bruker Spectroscopy Facility Opening The new Bruker Spectroscopy Facility in Simon

Fraser University's Department of Chemistry

was officially opened on June 27, 2012 by the

SFU president Andrew Petter, the president

of Bruker Canada Henry Stronks, and Mario

Pinto SFU's Vice President, Research. The

naming of the Facility recognizes Bruker's

ongoing support of faculty, students and

advanced scientific endeavors at SFU through

equipment donations, in-kind matching, on-

going technical support and training, and

highlights a relationship spanning more than

32 years. At the opening, which also celebrated

the completion of the $50 M renovation of the

Chemistry Department's space in the Shrum

Science Center, Dr. Henry Stronks announced

the donation of a new Bruker maXis IMPACT

ultra-high resolution time-of-flight mass

In This Issue

1 Canadian NMR News

4 Recognition

5 NMR Theses Recently Defended

6 On the move

6 the 900 NMR Facility News

7 Upcoming NMR Events

9 New NMR Books

10 NMR Software

13 NMR Jobs and Vacancies

14 Canadian NMR Research Highlights

16 Recent NMR Publications

21 Contact

(L-R): Andrew Lewis, Zuo-Guang Ye (chair Chemistry SFU), Mario Pinto, Henry Stronks

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spectrometer valued at more than $400,000,

which has just been installed.

SFU was the home of Canada's first 600 MHz

NMR spectrometer and is still very well

equipped for NMR, currently boasting access to

the Bruker solids and liquids 850 MHz NMR

system recently installed at UBC in addition to

two Bruker cryoprobe-equipped 600 MHz

systems, Bruker 400 and 500 MHz multi-

receiver spectrometers (all with sample

changers), a Bruker 360 MHz microimaging

system, plus a customized Bruker 400 MHz

wide-bore multireceiver system for solids and

micro-imaging having a full complement of

high performance r.f. and gradient amplifiers,

plus numerous specialized MAS and micro-

imaging probes. The Chemistry Department

also has three Bruker mass spectrometers, two

Bruker EPR systems, and two Bruker x-Ray

diffractometers. This equipment is crucial to

research undertaken in the Chemistry

Department, but it is also used by Biological

Sciences, Molecular Biology and Biochemistry,

Archaeology, Kinesiology, the Faculty of Health

Science, research institutions such as NRC, the

Center for Drug Research and Development,

governmental agencies, and numerous

commercial enterprises.

The Facility Director Dr. Andrew Lewis notes

that the new Bruker instruments are already

making a huge impact on chemistry related

research at SFU, as well as helping to

reinvigorate and modernize the Chemistry

undergraduate students' experiences through

hands-on use. The recently established SFU

Bruker Prize in Chemical Spectroscopy is also

helping to encourage mastery of the various

analytical techniques, thereby fostering and

supporting a new generation of experts in

spectroscopy.

NSERC 2012 Competition Results

Discovery Grants

Kim Baines (Western) Low Coordinate Main Group Chemistry: Discovery and Innovation

Christian Detellier (Ottawa) Clay minerals based nanohybrid materials

Gillian Goward (McMaster) Solid-State Magnetic Resonance Studies of Reaction Mechanisms and Ion Dynamics in Materials for Energy Storage and Conversion

Pierre Harvey (Sherbrooke) Donor-acceptor polymers and complexes for photocells and photoinduced H2-evolution

Michael Hayden (Simon Fraser) Frontiers in Nuclear Magnetic Resonance and Magnetic Particle Imaging

Yining Huang (Western) Structural Characterization of Nanoporous Materials by Solid-state NMR and Vibrational Spectroscopy

Peter Macdonald (Toronto) NMR Lateral Diffusion Measurements in Biomembranes

Benedict Newling (New Brunswick) Advances in Magnetic Resonance Imaging (MRI) of Flow

Suzana Straus (UBC) Structure and Function of Membrane-Associated Peptides and Proteins

Discovery Accelerator Supplement $120,000 over three years

Yining Huang (Western) Structural Characterization of Nanoporous Materials by Solid-state NMR and Vibrational Spectroscopy

Research Tools and Instruments (RTI)

David Bryce (Ottawa) Single-Crystal NMR Probe for Studies of Weak Interactions and Novel Materials

Adam Dyker (New Brunswick) Replacement Console for Varian UNITY 400 NMR Spectrometer

Paul Hazendonk (Lethbridge) Solution- and Solid-State 500 MHz Nuclear Magnetic Resonance Facility Upgrade

David Jakeman (Dalhousie) A SmartPROBE for NMR studies

Adrian Schwan (Guelph) A New Multinuclear Cryoprobe for Nuclear Magnetic Resonance

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La moule: nouveau biomatériau de pointe?

Le Code Chastenay is a weekly Quebec television program broadcasted on Télé-Québec and led by Pierre Chastenay, an astronomer at the Montreal Planetarium. The mandate of the program is to popularize research science and technology conducted in Quebec. Earlier this year the show featured an interview with Isabelle Marcotte, Associate Professor at the Department of Chemistry, Université du Québec à Montréal, about their work in NMR structural studies of mussel byssus and development of biomaterials.

To watch the episode (in French) http://tinyurl.com/d8j8up2

http://video.telequebec.tv/video/9605/la-moule-nouveau-biomateriau-de-pointe

contributed by Andrew Lewis (SFU)

VIVA 6 NMR Symposium The 6th Victoria-Vancouver (VIVA) NMR symposium recently held at Simon Fraser University was a great success. A smaller version of the long-standing MOOT NMR conference, this annual event seeks to bring together people using NMR in the Pacific Northwest, to build and foster an NMR community, and to

provide a venue where students rather than professors are encouraged to present their research. As in past years, this event was made possible through the generous financial support of Bruker Canada, Agilent, Cambridge Isotopes Ltd., and the UBC and SFU NMR

Facilities. Next year VIVA will be hosted by Chris Barr, the new NMR facility manager at the University of Victoria, on Vancouver Island.

MR Enterprise under siege

Helium gas shortage

Feature article in C&EN "Helium shortage affecting instrument users to extend into 2013" v90/29, p.32-34, July 16, 2012 http://tinyurl.com/ccakg3w

"Low helium supply, high prices affect balloons, MRIs," CBC News, June 18, 2012 http://tinyurl.com/7aok7uc

"University of Alberta looks to become leader in helium recycling," Edmonton Journal, July 15, 2012, http://tinyurl.com/7sugb32

Deuterium isotope shortage

"Heavy problems for heavy water” Chemical & Engineering News, v90/22, p.30-32, May 28, 2012, http://tinyurl.com/93b9qc3

Helium-3 isotope shortage

"Helium shortage putting medical research up in the air" The Globe and Mail, August 6, 2012 http://tinyurl.com/9cfschc

Petition to "Reclaim the Magnetic Resonance Gordon Research Conference"

Dear Colleagues,

Please see the link below regarding a petition to start a new Gordon Research Conference on "Frontiers of Magnetic Resonance". The short version is that the original Magnetic Resonance GRC was unfortunately cancelled recently due to insufficient attendance over the past several years, perceived by the GRC organizers to be due to the lack of interest in the magnetic resonance community - much more information on this is provided in the link http://www.ipetitions.com/petition/reclaim-the-magnetic-resonance-grc/

If you are supportive of this effort please sign the petition, and also forward to other colleagues in the community whom I may have accidentally left out and who you think may be interested in having the magnetic resonance GRC meeting reinstated. Many thanks.

Best regards,

Christopher Jaroniec, Associate Professor Ohio State University http://chemistry.osu.edu/~jaroniec/

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Recognition

Recognition: Anthony Mittermaier

reposted from Agilent with permission

Agilent Technologies has

announced the winner of

the fourth annual Agilent Early Career Professor

Award. Dr. Anthony Mittermaier, associate professor of chemistry at McGill University in

Montreal, Canada, will receive $50,000 per

year for two years in his name, to support his

research. Mittermaier joined the faculty in the

department of chemistry at McGill in 2005 and

has used nuclear magnetic resonance (NMR)

spectroscopy in his research to develop an

understanding of how the primary amino-acid

sequence of a protein determines its dynamic

properties. His work has also established links

between structural mobility at the microscopic

level and functional activity at the macroscopic

level.

This year's award focused on the field of

structural biology using NMR, an area of

research highly valued by Agilent. To qualify

for the award, a professor must make

significant contributions to the subset of

structural biology that uses NMR techniques to

improve understanding of the molecular

structure and function of nucleic acids or

proteins. Mittermaier's research has

successfully applied molecular biology,

mutagenesis methods and NMR to probe the

relationship between protein sequences,

dynamics and function.

"We are delighted to learn that Agilent has

selected our colleague Anthony Mittermaier for

this prestigious award," said Professor R. Bruce Lennox, chair of McGill's department of chemistry. "Professor Mittermaier is a pioneer

in recognizing the power of an integrated

dynamic and thermodynamic approach to

understanding protein behavior. His combined

NMR/calorimetry approach to sorting out the

coupled protein folding/allostery problem is

likely to find widespread application to many

protein systems."

"This year, we were fortunate to have another

group of impressive candidates," said Jack Wenstrand, director of University Relations at Agilent. "Our winner, Dr. Anthony Mittermaier,

has demonstrated the highest level of

excellence and skill in structural biology, and

we are looking forward to following his

innovative research endeavors."

The Agilent Early Career Professor Award is presented annually to recognize and

encourage excellence in measurement

research. It seeks to establish strong

collaborative relationships between Agilent

researchers and leading professors early in

their careers, as well as to underscore Agilent's

role as a sponsor of university research. More

details are available at http://www.agilent.com/univ_relation/profaward/index.shtml

Professor Roderick Wasylishen (University of Alberta) has been awarded one of the highest accolades in the field of solid-state NMR spectroscopy. Rod has been selected as the 2014 Vaughan Lecturer at the Rocky Mountain Conference on Analytical Chemistry.

The Vaughan lecture series is named in honour of Robert W. Vaughan (1941-1979), an extraordinary scholar and leader in solid-state NMR.

To learn more about the award and to see the list of past Vaughan Lecturers visit the RMCAC website. http://www.rockychem.com/honors/vaughan-lecturer.html

Professor Lewis Kay (University of Toronto) has been named the University Professor, the highest honour awarded to a University of Toronto faculty member.

Read the full story at the UofT News “Changing the way we look at molecules. Globally renowned chemists recognized.”

http://news.utoronto.ca/changing-way-we-look-molecules

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Recognition (continued)

contributed by Andrew Lewis (SFU)

SFU Bruker Prize in Chemical Spectroscopy Linus Chiang from Dr. Tim Storr's group is the winner of the 2012 SFU Bruker Prize in Chemical Spectroscopy. His publication "Radical Localization in a Series of Symmetric Ni(II) Complexes with Oxidized Salen Ligands" has been accepted for publication in Chemistry - A European Journal. The prize recognizes Chemistry graduate students at Simon Fraser University who use cutting-edge techniques, develop new experimental methods, or perform detailed theoretical analyses of spectroscopic data to solve chemical problems. Thanks in part to generous support from Bruker Canada, Linus receives $1,000 towards conference expenses. The prize was presented by the president of Bruker Canada Dr. Henry Stronks at the recent celebration marking the official opening of the SFU Bruker Spectroscopy Facility.

(L-R): Andrew Lewis, Linus Chiang, Henry Stronks

Past winners include Monica Szczepina (2010), Jefferson Chan (2010), Brinda Prasad (2011) and Mike Webb (2011). For further details see:

www.chemistry.sfu.ca/teaching/scholarships/Brukerprize

reposted from http://www.chem.ubc.ca

Associate Professor Suzana Straus (UBC Chemistry) was recently awarded a Marie Curie International Incoming Fellowship. These awards, granted by the European

Commission, are designed to attract top-class

researchers to work and undertake research in

Europe with the ultimate goal of developing

mutually-beneficial research cooperation

between Europe and Canada.

Dr. Straus is conducting research at the

Institut Laue Langevin, a world-renowned

neutron research facility located in Grenoble,

France. The Marie Curie IIF will enable her to

study the mechanism of action of lipopeptide

antibiotics, the interaction of lipopeptides with

bacterial membrane components, and the

assembly of filamentous bacteriophage. She

will learn about a range of techniques such as

small angle neutron scattering, neutron

reflectivity, and diffraction methods.

NMR Theses Recently Defended

Irene Kwan (Queen's University) June 25, 2012

Supervisor: Prof. Gang Wu

Ph.D. thesis: "Structural Elucidation of Guanosine Self-Assemblies Using Spectroscopic and Computational Methods"

External Examiner: Prof. Glenn Penner (University of Guelph)

http://qspace.library.queensu.ca/handle/1974/7295

Jonathan Guimond-Tremblay (Université Laval), 2012

Supervisor: Jean-François Paquin Co-supervisor: Michèle Auger

M.Sc. thesis: “Synthèse et propriétés d'analogues monofluorés de la 1,2-dimyristoyl-sn-glycéro-3-phosphocholine: Vers la création de nouvelles sondes topologiques membranaires”

http://archimede.bibl.ulaval.ca/archimede/meta/28670

Andre Sutrisno (University of Western Ontario), April 2012

Supervisor: Prof. Yining Huang

Ph.D. thesis: "Solid-State Nuclear Magnetic Resonance Spectroscopy of Low-Gamma Quadrupolar Nuclei in Inorganic Materials"

External Examiner: Prof. Darren Brouwer (Redeemer University College)

http://ir.lib.uwo.ca/etd/460/

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On the move

Irene Kwan, after successfully defending her Ph.D. thesis in the Gang Wu group (Queen’s),

Irene has taken up an analytical chemist

position at Apotex in Toronto.

Becky Chapman (Ph.D., 2012, Bryce group, Ottawa) has taken up a position at the Council

of Canadian Academies (CCA) in Ottawa. The

CCA is an independent, not-for-profit

corporation that supports science-based,

expert assessments to inform public policy

development in Canada.

Cory Widdifield (Ph.D, 2012, Bryce group, Ottawa) has taken up a postdoctoral fellowship

under the supervision of Lyndon Emsley at the

CRMN in Lyon, France.

Luke O'Dell joined NRC Canada in Ottawa as a Research Associate in October 2009, working

under Dr. Chris Ratcliffe and Dr. Andreas

Brinkmann on a number of projects including

the development of 14N methods, applications

of optimal control theory and DFT calculations

for quadrupolar nuclei, and high-pressure

magic angle spinning NMR. On August 1st Luke

started a new position as a Senior Lecturer at

Deakin University (Victoria, Australia) where he

will continue to pursue his current research

interests as well as teaching and building his

own research group. http://deakin.edu.au/

Summer 2011 (L-R): Luke O'Dell, Jamie Bennett, Andreas Brinkmann, Rod Wasylishen, Igor Moudrakovski, Victor Terskikh, Eric Ye.

The 900 NMR Facility News

NMR Facility Annual Report 2011-2012 Dear NMR Facility Users:

we are preparing our 2011-2012 Annual Report and we would like to receive the following information from you by the August 25th deadline:

1) a brief progress report for each of your research projects. Please prepare a separate report for each project, regardless of whether the project has ended or not. Each report should illustrate for non-NMR specialists major project findings and should normally not exceed one-two pages (text and figures) (preferably MS Word format, or an ASCII text + figures separately). Selected progress reports will be included in the printed version of the Annual Report http://nmr900.ca/annual_e.html

2) 2011-2012 research publications featuring results from the 900 instrument (published, accepted, submitted)

3) 2011-2012 Honor theses, Ph.D. theses and similar works by your students using the 900 results (please indicate name of the student, department, title of thesis, date of the defence)

4) any other relevant information you may consider useful including in our report

Let me know if any questions, and thank you for your contribution!

On behalf of the Facility Steering Committee,

Victor Terskikh

Email: terskikhv@nrc-cnrc.gc.ca

2010-2011 Annual Report

the 2010/11 Annual Report of the 900 NMR Facility is available for download at

http://nmr900.ca/annual_e.html

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25th MOOT NMR Minisymposium We are pleased to announce that the 25th MOOT NMR Minisymposium will be held at Université Laval in Quebec City on October 20-21, 2012.

Registration for the 25th MOOT is now open. Please visit the MOOT web site for information about registration and the banquet. The deadline for registration is October 1st (August 20th if you have dietary requirements) http://nmr.ulaval.ca/moot/registration.html

The talks and poster session will be held in Pavillon Alexandre-Vachon at Université Laval.

The banquet will be held at the Morrin Centre in historical old Quebec City. This is the site of the city's first prison, built over 200

years ago, as well as the site of the Morrin College from 1862-1902. http://nmr.ulaval.ca/moot/location.html If you have comments, inquiries, or would like to be added to the MOOT mailing list, please send a message to mootnmr@gmail.com We are looking forward to seeing you in Quebec City in October.

Michèle Auger et

Stéphane Gagné 25th MOOT NMR Minisymposium October 20-21, 2012

Université Laval Québec City http://www.mootnmr.org

November 19, 2012, 8:00am - 6:30pm McGill New Residence Hall 3625 Avenue du Parc Montréal, QC, H2X 3P8 514-398-3471

Dear Colleagues, Drs. Kalle Gehring and Albert Berghuis would like to invite you to take part in the fifth scientific symposium of GRASP (Groupe de Recherche Axé sur la Structure des Protéines).

Outstanding international speakers - Gregory Petsko, Wolfgang Peti, Frank Sicheri, Anne-Claude Gingras, Paul de Koninck, Brian Sykes - poster sessions, exhibitors and short talks will be presented at this auspicious event,

demonstrating the affluence of structural biology research in Quebec. Registration is free, thanks to our very generous sponsors, but you need to register if you want your abstract to be selected for an

oral presentation and/or your abstract title to be printed in the booklet. Registration is not yet open, but is coming soon! For information about this symposium, please send an email grasp.med@mcgill.ca or visit

http://grasp.mcgill.ca/english/conferences/conferences.html Sincerely,

The organizing committee: Kalle Gehring, GRASP Director Albert Berghuis, GRASP Co-Director Annick Guyot, GRASP Coordinator

ICMRBS 2012, XXVth International Conference on Magnetic Resonance in Biological Systems August 19-24, 2012, Lyon, France http://www.pasteur.fr/infosci/conf/sb/ICMRBS/

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NMR Events (continued)

SMASH 2012 Small Molecule NMR Conference September 9-12, 2012, Providence, Rhode Island, USA http://www.smashnmr.org/

SMARTER 3 Conference September 10-13, 2012, Versailles, France http://www.smarter3.uvsq.fr

IV Ibero-American NMR Meeting September 25-28, 2012, University of Aveiro, Portugal http://www.spq.pt/eventos/iberoanmr2012/

VIIth Symposium “Nuclear Magnetic Resonance in Chemistry, Physics and Biological Sciences” September 26-28, 2012, Warsaw, Poland http://www.icho.edu.pl/SympNMR2012/home.html

CSChE 2012, the 62nd Canadian Chemical Engineering Conference

October 14-17, 2012, Vancouver, BC, Canada http://www.csche2012.ca

PANIC “Practical Applications of NMR in Industry Conference” October 15-17, 2012, Chicago, IL https://m360.casss.org/event.aspx?eventID=42925

MOOT XXV NMR Symposium

October 20-21, 2012, Université Laval, Quebec City http://www.mootnmr.org

5th Annual GRASP Symposium

November 19, 2012, McGill University, Montréal, QC, Canada http://grasp.mcgill.ca/english/conferences/conferences.html

Frontiers of NMR in Biology Keystone Symposium

January 13-18, 2013, Snowbird, Utah, U.S.

http://www.keystonesymposia.org/index.cfm?e=web.Meeting.Program&meetingid=1161

54th ENC April 14-19, 2013, Asilomar, Pacific Grove, California http://www.enc-conference.org/

18th Triennial ISMAR Conference May 19-24, 2013, Rio de Janeiro, Brazil http://www.ismar2013.net/

Registration will open September 21st, 2012

CSC 2013, the 96th Canadian Chemistry Conference and Exhibition

May 26-30, 2013, Québec, Québec, Canada http://www.csc2013.ca/

Computional Aspects of Metabolomic NMR Gordon Research Seminar

June 1-2, 2013 Mount Snow Resort West Dover, VT http://www.grc.org/programs.aspx?year=2013&program=grs_bionmr

Computational Aspects of Biomolecular NMR Gordon Research Conference

June 2-7, 2013 Mount Snow Resort West Dover, VT http://www.grc.org/programs.aspx?year=2013&program=bionmr

7th Annual VIVA NMR Symposium

June 2013, University of Victoria, Victoria B.C.

EUROMAR 2013 June 30 – July 5, 2013, Hersonissos, Crete, Greece http://euromar2013.org/

8th Alpine Conference on Solid-State NMR September 8-12, 2013, Chamonix Mont-Blanc, France http://www.alpine-conference.org

SMASH 2013 Small Molecule NMR Conference September, 2013, Santiago de Compostela, Spain http://www.smashnmr.org/

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New NMR Books

NMR of Quadrupolar Nuclei in Solid Materials Roderick E. Wasylishen (Editor) Sharon E. Ashbrook (Editor) Stephen Wimperis (Editor) Hardcover: 550 pages Publisher: Wiley, August 2012 Language: English ISBN: 978-0470973981

http://www.amazon.com/dp/0470973986/ http://www.amazon.ca/dp/0470973986/

Wiley: Many important materials do not contain spin-1/2 nuclei traditionally investigated by NMR spectroscopy and secondly, dissolving solid materials in a solvent may be impossible or may destroy the integrity of the material. All these obstacles can be overcome by NMR experiments at high-magnetic field strengths and investigating the properties of quadrupolar nuclei.

This Handbook gives an up-to-date account of NMR of quadrupoloar nuclei in the solid state. Each chapter of the Handbook has been prepared by an expert who has made significant contributions to our understanding and appreciation of the importance of NMR studies of quadrupolar nuclei in solids.

The text is divided into three Parts: A) Basic Principles of Quadrupolar NMR B) Advanced Solid-State NMR Techniques to Investigate Quadrupolar Nuclei C) Applications Involving NMR Studies of Quadrupolar Nuclei in Solids.

The first section provides the reader with the background necessary to appreciate the challenges in acquiring and interpreting NMR spectra of quadrupolar nuclei in solids. The second section presents cutting-edge techniques and methodology for employing these spectroscopic techniques to investigate quadrupolar nuclei in solids. The final section explores applications of solid-state NMR studies of solids ranging from investigations of biological samples to porous materials, catalysts, geological samples and high-temperature superconductors.

All these articles will be published on EMR: http://onlinelibrary.wiley.com/book/10.1002/9780470034590

Table of contents: http://tinyurl.com/9eptkjl

Organic structure determination using 2-D NMR spectroscopy: a problem-based approach (2nd edition)

Jeffrey Simpson, author Paperback: 540 pages Language: English Publisher: Academic Press, January 2012 ISBN: 978-0123849700

http://www.amazon.com/dp/0123849705/ http://www.amazon.ca/dp/0123849705/

Read review of this book in Chemistry World http://tinyurl.com/96urwp8 http://www.rsc.org/chemistryworld/

Solid State NMR: Basic Principles & Practice David C. Apperley (Author), Robin K. Harris (Author), Paul Hodgkinson (Author)

Hardcover: 280 pages Language: English Publisher: Momentum Press, June 2012 ISBN: 978-1606503508

http://www.amazon.com/dp/1606503502/ http://www.amazon.ca/dp/1606503502/

Encyclopedia of NMR (2nd edition)

Roderick E. Wasylishen (Editor) Robin K. Harris (Editor)

Hardcover: 6240 pages Language: English ISBN: 978-0470058213 Publisher: Wiley, October 2012

http://www.amazon.com/dp/0470058218/ http://www.amazon.ca/dp/0470058218/

Encyclopedia of Magnetic Resonance: NMR, Second Edition captures every aspect of the interdisciplinary nature of magnetic resonance and provides the most complete and up-to-date source in the field. The articles are presented in alphabetical order and the wide use of cross references make it easy to find the appropriate information. With more than 50% new and updated articles, the Second Edition features a full focus on all aspects or NMR and includes NMR of Biomolecules and NMR of Solids. All articles are published online on the Encyclopedia of Magnetic Resonance.

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NMR Software

contributed by David Bryce (Ottawa) QUEST – QUadrupolar Exact SofTware QUEST is a new program for the exact simulation of solid-

state NMR spectra of

quadrupolar nuclei in

stationary powdered samples which employs

diagonalization of the combined Zeeman-

quadrupolar Hamiltonian. The program may be

used to simulate NMR spectra over the full

regime of Larmor and quadrupolar frequencies,

which encompasses scenarios ranging from

high-field NMR to nuclear quadrupole

resonance (NQR, where the Larmor frequency

is zero) and does not make use of

approximations when treating the quadrupolar

interaction. The program, which uses a

graphical user interface, also incorporates

chemical shift anisotropy and non-coincident

chemical shift and quadrupolar tensor frames.

QUEST can be used to simulate static NMR and

NQR spectra with any relative size of the

Zeeman and quadrupolar interactions and

correctly predicts the appearance of

“forbidden” or “overtone” NMR as well as NQR

transitions.

QUEST version 1.1.1 is now available for download on the software page at

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

Updates include optional Boltzmann population

effects, an interactive cursor, spin-3 nuclides,

vertical scaling, variable coil angle for all spins,

and more!

QUEST is described in an article just published in Solid State Nuclear Magnetic Resonance (2012).

F.A. Perras, C.M. Widdifield, and D.L. Bryce, "QUEST – QUadrupolar Exact SofTware: a fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei," Solid State Nuclear Magnetic Resonance 45–46 (2012) 36-44. http://dx.doi.org/10.1016/j.ssnmr.2012.05.002

ACD/Spectrus Processor Review In early 2012 Advanced Chemistry Development, Inc., (ACD/Labs) released ACD/Spectrus Processor, an all-in-one, multi-technique analytical data processing and chemical characterization tool for synthetic chemists.

http://www.acdlabs.com/products/adh/spectrusprocessor/

Professor Eugene Kwan of Harvard University reviewed the software and shares his impressions in this article for the Journal of Chemical Information and Modeling. Looking specifically at the NMR capabilities of the software he discusses the ease of multiplet analysis (integration and determination of coupling constants), automatic generation of multiplet reports, and the capability for working with series of spectra and using ACD/NMR predictors in teaching. E. Kwan: “A CD/Spectrus Processor is a commercial suite of programs for the analysis of NMR, MS, optical, and chromatographic data. Many readers are likely familiar with an earlier version of the program, ACD/NMR Processor, which only handled NMR data and is still freely available to academics. ACD/Spectrus Processor is a newer, commercial version of this software that is much more user-friendly. This review is restricted to the NMR-related capabilities of ACD/Spectrus Processor and an associated program, ACD/NMR Predictor.”

Eugene E. Kwan, "ACD/Spectrus Processor Review," Journal of Chemical Information and Modeling 52 (2012) 1898–1900. http://dx.doi.org/10.1021/ci300249w

NMR Tools for Origin 8.5.x, 8.6

http://www.originlab.com/fileexchange/details.aspx?fid=139

Features: Import 1D & 2D data (FID or spectrum), MacNMR, NTNMR, FIDCSI, XWINNMR, MSL, CMXW, Spinsight, VNMR and more. 1D processing (either dimension), Baseline correction, left|right shift, apodize, zero fill, FT, IFT, Hadamard transform, phase adjust, SNR and more. 2D processing, Transpose, slice selection, coaddition, phase cycling and more.

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contributed by Robin Stein (Bruker Canada) The Bruker Dynamics Center Bruker Biospin's Dynamics Center (DC) is a new, standalone program for fitting relaxation and diffusion NMR parameters for both small molecules (solids and liquids) and for biological samples. The small molecules part (the General Dynamics Center) requires only a TopSpin license and can be used for analysing T1, T2, T1ρ, DOSY (using ILT or DOSY transform), REDOR, and CP buildup experiments, while the Protein Dynamics Center requires a separate license and can be used to fit heteronuclear NOE, T1, T2, T1ρ, exchange, and NOE/T1/T2 data. For more information, contact Robin Stein (robin.stein@bruker.ca), Martine Monette (martine.monette@bruker.ca), or Joseph Weiss (joseph.weiss@bruker.ca). The programs can be downloaded for Windows or Linux machines by logging into http://www.bruker-biospin.com and clicking on Service & Support > NMR > Software Downloads > Dynamics Center (for either Windows or Linux) (Fig.1). Tutorials with data are also available from this page, as is a link to license request forms.

Using the Dynamics Center Both parts of the DC are organized into methods (such as T1 or hetero nOe), each of which has several nodes, or steps to follow, which have to be gone through in order. The manual is available under Help>Manual. Data to be analyzed with the DC should be processed up to the point where the relaxation/dynamics dimension is to be analyzed, so for example, an xf2 should be done for pseudo-2D data such as small molecule T1 analysis.

For example, to analyze 13C T1 measurement of solid alanine using the standard Bruker solid-state NMR pulse sequence cpxt1, all the steps under General Dynamics >T1 must be followed, starting with Sample, although it is the user's choice about whether or not to enter an accurate description of the sample. Peak picking is done using any of several options: automatically, using threshold-based peak picking, or from a previous assignment, either in the form of a peaklist file from a 1D spectrum or, for proteins, from a BMRB or XEASY file. Parameters such as mixing times, variable counter times, or incremented gradient strengths are read in from TopSpin without further processing needed, and if a standard Bruker pulse program is used, DC knows what sort of functional form is needed for the analysis of dynamics data (under the Analysis tab). After fitting, the fit curves can be viewed simultaneously with the spectra (Fig.3).

Figure 1. Downloading DC and tutorials from the Bruker website http://www.bruker-biospin.com

general dynamics

Figure 2. The Bruker Dynamics Center, showing the General Dynamics tab.

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Figure 3. Curves fit using the Bruker Dynamics Center. Move cursor over peak to display its fit curve

The Dynamics Center is very good for gene- rating reports and exporting all fit parameters to text or Excel files (Fig.4).

Figure 4. Sample report generated by Dynamics Center. Fit curves can also be shown in the report.

Diffusion data can be fit using either an inverse Laplace transform (ILT) or a more standard DOSY transform (Fig.5).

Figure 5. Analysis of HOD diffusing in D2O using either a DOSY transform (upper right) or ILT (lower left).

Protein Dynamics Center The principles of use of the protein dynamics center are similar to those of the general dynamics center, but data viewing possibilities is more powerful (2D data can be overlaid) and peak assignments from BMRB or XEASY files can be displayed on the spectra.

Figure 6. The file browser for the Dynamics Center and a slice of a 3D dataset showing residue assignments.

Figure 7. T1rho analysis using the Protein Dynamics Center.

Figure 8. T1 analysis using the Protein Dynamics Center.

13

NMR Jobs and Vacancies

Graduate student positions, University of Guelph

Graduate student positions are available in the

solid state NMR group at the University of

Guelph to work on the membrane protein

structure determination problems. The

University of Guelph NMR Centre is well

equipped with an array of solid-state NMR

(SSNMR) instruments operating at field

strengths of 500, 600 and 800 MHz. Our

facility will soon include the first in Canada

Dynamic Nuclear Polarization (DNP) enhanced

600 MHz SSNMR spectrometer. We study

various large membrane proteins of both

bacterial and human origin. Our aim is achieve

comprehensive understanding at atomic level

of protein structure and functional dynamics.

The research carried out in the group is highly

interdisciplinary. In addition to multi-

dimensional solid-state NMR, we use

computational and biophysical methods, and

chemical and molecular biology approaches to

synthesis and purification of isotopically labeled

proteins.

For more information contact Vladimir Ladizhansky directly. Dr. Vladimir Ladizhansky Associate Professor, Canada Research Chair II Department of Physics University of Guelph, 50 Stone Road E, Guelph, Ontario, Canada N1G 2W1 phone: 519-824-4120 Ext 53989 departmental fax: 519-836-9967 email: vladizha@uoguelph.ca http://www.physics.uoguelph.ca/~vladimir/

NMR Spectroscopist, University of St Andrews, UK -School of Chemistry http://nmr900.ca/nmr_jobs.html#usa

Postdoctoral Position in biomolecular NMR the group of Professor Nate Traaseth, Department of Chemistry, New York University http://nmr900.ca/nmr_jobs.html#bionmr

Postdoctoral Position in MRI of batteries Immediate Opening for a Postdoc position on a

joint project between New York University

(Alexej Jerschow) and Stony Brook University (Clare Grey) http://nmr900.ca/nmr_jobs.html#nyu

Experimental Officer in Nuclear Magnetic Resonance, University of York, UK http://nmr900.ca/nmr_jobs.html#uy

Postdoctoral NMR Applications Researcher, Doty Scientific, Columbia, SC http://www.dotynmr.com/gen/gen_employmentpg.htm

NMR Postdoctoral Positions in Biochemistry & Biophysics, University of Pennsylvania http://www.med.upenn.edu/wandlab/postdoc_positions.html

Postdoctoral position, Florida State University & NHMFL http://nmr900.ca/nmr_jobs.html#fsu

Tenure-track faculty position in Inorganic Chemistry, University of Western Ontario, London, ON http://nmr900.ca/nmr_jobs.html#uwo

Two postdoctoral Research Associate positions, University of Wisconsin-Madison http://nmr900.ca/nmr_jobs.html#nmrfam

Tenure-track faculty position in Inorganic or Materials Chemistry, Department of Chemistry, University of Alberta http://nmr900.ca/nmr_jobs.html#ua6

PhD fellowship in Solid-State NMR, Ecole Normale Superieure, Paris, France http://nmr900.ca/nmr_jobs.html#ens

Listings of NMR jobs and vacancies

Canadian NMR Jobs http://nmr900.ca/nmr_jobs.html

NMR Wiki http://nmrwiki.org/wiki/index.php?title=Category:Jobs

NMR jobs on the NMR Information Server http://www.spincore.com/nmrjobs/

AMPERE mailing list https://listes.sc.univ-paris-diderot.fr/sympa/info/nmr

14

Canadian NMR Research Highlights

Cover article in Nature Chemistry

V.N. Vukotic, K.J. Harris, K. Zhu, R.W. Schurko and S.J. Loeb, "Metal–organic frameworks with dynamic interlocked components," Nature Chemistry 4 (2012)

456–460. (Cover Article)

http://dx.doi.org/10.1038/nchem.1354

This work has been highlighted in ACCN Canadian Chemical News, July/August, 2012, page 12, "Wheels on the MOF go round and round" http://www.accn.ca/index.php?ci_id=3477&la_id=1

For more background information see uWindsor Daily News, June 18, 2012 “Chemists break new ground in molecular machine research” http://tinyurl.com/csyh6p8

Cover article in Angewandte Chemie

A closer look: Solid-state 7Li and 17O NMR spectroscopy is a valuable tool in the characterization of products formed in the lithium–oxygen battery, a necessary step in the development of a viable cell. Since lithium peroxide, the desired discharge product,

has a unique 17O NMR signature, it can be clearly identified.

Michal Leskes, Nicholas E. Drewett, Laurence J. Hardwick, Peter G. Bruce, Gillian R. Goward, and Clare P. Grey, "Direct Detection of Discharge Products in Lithium–Oxygen Batteries by Solid-State NMR Spectroscopy," Angewandte Chemie International Edition 51 (2012) 8560–8563. (Cover Article)

http://dx.doi.org/10.1002/anie.201202183

This cover article is eleventh to

feature results obtained using

resources of the National Ultrahigh-Field NMR Facility for Solids, and the third

article in Angewandte Chemie.

NMR paper in Angewandte Chemie L.C. McCann, H.N. Hunter, J.A.C. Clyburne, M.G. Organ, "Higher-Order Zincates as Transmetalators in Alkyl–Alkyl Negishi Cross-Coupling,"Angewandte Chemie International Edition 51 (2012) 7024-7027. http://dx.doi.org/10.1002/anie.201203547

This work has been highlighted in Chemical & Engineering News, June 18, 2012, Volume 90, Issue 25, page 32, Science and Technology Concentrates, "Zinc Dianion Drives Cross-Coupling" http://cen.acs.org/articles/90/i25/Zinc-Dianion-Drives-Cross-Coupling.html

Biochemistry and Cell Biology

special issue on lactoferrin

guest-edited by Nidia León-Sicairos (Autonomous University of Sinaloa, México) and Hans Vogel (University of Calgary)

volume 90 (2012) issue 3 http://www.nrcresearchpress.com/toc/bcb/90/3

N. León-Sicairos, H.J. Vogel, "Preface to the special issue on lactoferrin," Biochemistry and Cell Biology 90 (2012) 10. (special issue) http://dx.doi.org/10.1139/o2012-020 H.J. Vogel, "Lactoferrin, a bird’s eye view," Biochemistry and Cell Biology 90 (2012) 233-244. (special issue) http://dx.doi.org/10.1139/o2012-016 E.F. Haney, K. Nazmi, J.G.M. Bolscher, H.J. Vogel, "Influence of specific amino acid side-chains on the antimicrobial activity and structure of bovine lactoferrampin," Biochemistry and Cell Biology 90 (2012) 362-377. (special issue) http://dx.doi.org/10.1139/o11-057

NMR for Quantum Computing

J. Zhang, M.-H. Yung, R. Laflamme, A. Aspuru-Guzik and J. Baugh, "Digital quantum simulation of the statistical mechanics of a frustrated magnet," Nature Communications 3 (2012) 800. http://dx.doi.org/10.1038/ncomms1860 M. Steger, K. Saeedi, M.L.W. Thewalt, J.J.L. Morton, H. Riemann, N.V. Abrosimov, P. Becker, H.-J. Pohl, "Quantum Information Storage for over 180 s Using

15

Donor Spins in a 28Si “Semiconductor Vacuum”," Science 336 (2012) 1280-1283. http://dx.doi.org/10.1126/science.1217635 The latter work by the Mike Thewalt group from SFU and their colleagues from Germany and UK has been highlighted in the Science Perspective

C. Boehme, D.R. McCamey, "Nuclear-Spin Quantum Memory Poised to Take the Lead," Science 336 (2012) 1239-1240. http://dx.doi.org/10.1126/science.1223439

Review article in Chest

D.J. Adamko, B.D. Sykes, and B.H. Rowe, "The Metabolomics of Asthma: Novel Diagnostic Potential," Chest 141 (2012) 1295-1302. (Review) http://dx.doi.org/10.1378/chest.11-2028

Review in

Annual Reports on NMR Spectroscopy

W.F. Reynolds, D.C. Burns, "Getting the Most Out of HSQC and HMBC Spectra," Annual Reports on NMR

Spectroscopy 76 (2012) 1-21. (Review)

http://dx.doi.org/10.1016/B978-0-12-397019-0.00001-7

Review in Methods

C.B. Marshall, D. Meiri, M.J. Smith, M.T. Mazhab-Jafari, G.M.C. Gasmi-Seabrook, R. Rottapel, V. Stambolic, M. Ikura, "Probing the GTPase cycle with real-time NMR: GAP and GEF activities in cell extracts," Methods (2012) online. (Review)

http://dx.doi.org/10.1016/j.ymeth.2012.06.014

Review in the Journal of Chemical Ecology

M.J. Simpson, A.J. Simpson, "The Chemical Ecology of Soil Organic Matter Molecular Constituents," Journal of Chemical Ecology 38 (2012) 768-784. (Review) http://dx.doi.org/10.1007/s10886-012-0122-x

NMR paper in PNAS

D.M. Korzhnev, T.L. Religa, and L.E. Kay, "Transiently populated intermediate functions as a branching point of the FF domain folding pathway," Proc. Natl. Acad. Sci. USA 109 (2012) online. (Special Feature) http://dx.doi.org/10.1073/pnas.1201799109

Edge article in Chemical Science

M.J. Cliffe, C. Mottillo, R.S. Stein, D.-K. Bučar and T. Friščić, "Accelerated aging: a low energy, solvent-free alternative to solvothermal and mechanochemical synthesis of metal–organic materials," Chemical Science 3 (2012) 2495-2500. (Edge Article) http://dx.doi.org/10.1039/C2SC20344H

“New Talent: Americas”

themed issue of Dalton Transactions volume 41 (2012) issue 26

http://pubs.rsc.org/en/journals/journalissues/dt#!issueid=dt041026

M. Jeletic, F.A. Perras, S.I. Gorelsky, J.J. Le Roy, I. Korobkov, D.L. Bryce, M. Murugesu, "First Structural Evidence for Multiple Alkali Metals between Sandwich Decks in a Metallocene," Dalton Transactions 41 (2012) 8060-8066. (themed issue "New Talent: Americas") http://dx.doi.org/10.1039/C2DT30164D

Encyclopedia of Magnetic

Resonance: new entries

I.L. Moudrakovski and J.A. Ripmeester, "Gas Hydrates Studied by MRI", Encyclopedia of Magnetic Resonance, Wiley (2012).

http://dx.doi.org/10.1002/9780470034590.emrstm1289

K.W. Feindel, "MRI Studies of Liquids in Polymer Electrolyte Membranes", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1268

I.V. Mastikhin and B.J. Balcom, "Centric SPRITE MRI of Biomaterials with Short T2*", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1265

16

Recent NMR Publications

most recent NMR publications by Canadian research groups as they appear on http://www.nmr900.ca website. This list should not be considered complete. You are encouraged to let us know of your recent publications as they become available.

Memorial University of Newfoundland

S. Barhoum, R. Castillo and A. Yethiraj, "Characterization of dynamics and internal structure of a mixed-surfactant wormlike micellar system using NMR and rheometry," Soft Matter 8 (2012) 6950-6957. http://dx.doi.org/10.1039/C2SM25237F

Dalhousie University

E. MacDonald, L. Doyle, S.S. Chitnis, U. Werner-Zwanziger, N. Burford and A. Decken, "Me3P Complexes of p-Block Lewis Acids SnCl4, SnCl3

+ and SnCl22+," ChemComm

48 (2012) 7922-7924. http://dx.doi.org/10.1039/C2CC33206J S.S. Chitnis, E. MacDonald, N. Burford, U. Werner-Zwanziger and R. McDonald, "P–P Menschutkin preparation of prototypical phosphinophosphonium salts," ChemComm 48 (2012) 7359-7361. http://dx.doi.org/10.1039/c2cc33082b S. Chenu, U. Werner-Zwanziger, C. Calahoo, J.W. Zwanziger, "Structure and properties of NaPO3–ZnO–Nb2O5–Al2O3 glasses," Journal of Non-Crystalline Solids 358 (2012) 1795-1805. http://dx.doi.org/10.1016/j.jnoncrysol.2012.05.027

NRC, Halifax K.W. Feindel, "MRI Studies of Liquids in Polymer Electrolyte Membranes", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1268

University of New Brunswick

R.R. King, L.A. Calhoun, "Complete 1H and 13C NMR spectral assignments for the glycoalkaloid dehydrocommersonine," Magnetic Resonance in Chemistry (2012) online. http://dx.doi.org/10.1002/mrc.3844

I.V. Mastikhin and B.J. Balcom, "Centric SPRITE MRI of Biomaterials with Short T2*", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1265

Université Laval S. Légaré and P. Lagüe, "The Influenza Fusion Peptide Adopts a Flexible Flat V Conformation in Membranes," Biophysical Journal 102 (2012) 2270-2278. http://dx.doi.org/10.1016/j.bpj.2012.04.003

Université de Sherbrooke / INRS-Institut Armand-Frappier M.-E. Beaulieu, F.-O. McDuff, V. Frappier, M. Montagne, J.-F. Naud, P. Lavigne, "New structural determinants for c-Myc specific heterodimerization with Max and development of a novel homodimeric c-Myc b-HLH-LZ," Journal of Molecular Recognition 25 (2012) 414–426. http://dx.doi.org/10.1002/jmr.2203

McGill University

D.M.A. Gendoo, P.M. Harrison, "The Landscape of the Prion Protein's Structural Response to Mutation Revealed by Principal Component Analysis of Multiple NMR Ensembles," PLoS Comput. Biol. 8 (2012) e1002646. http://dx.doi.org/10.1371/journal.pcbi.1002646

P.J. Farber, J. Slager, and A.K. Mittermaier, "Local Folding and Misfolding in the PBX Homeodomain from a Three-State Analysis of CPMG Relaxation Dispersion NMR Data," J. Phys. Chem. B (2012) online. http://dx.doi.org/10.1021/jp306127m

B. Fortier-McGill, V. Toader, and L. Reven, "1H Solid State NMR Study of Poly(methacrylic acid) Hydrogen-Bonded Complexes," Macromolecules (2012) online. http://dx.doi.org/10.1021/ma300534t

N. Martín-Pintado, M. Yahyaee-Anzahaee, R. Campos-Olivas, A.M. Noronha, C.J. Wilds, M.J. Damha, and C. González, "The solution structure of double helical arabino nucleic acids (ANA and 2′F-ANA): effect of arabinoses in duplex-hairpin interconversion," Nucl. Acids Res. (2012) accepted. http://dx.doi.org/10.1093/nar/gks672

17

M.J. Cliffe, C. Mottillo, R.S. Stein, D.-K. Bučar and T. Friščić, "Accelerated aging: a low energy, solvent-free alternative to solvothermal and mechanochemical synthesis of metal–organic materials," Chemical Science 3 (2012) 2495-2500. (Edge Article) http://dx.doi.org/10.1039/C2SC20344H

G. Jansen, P. Määttänen, A.Y. Denisov, L. Scarffe, B. Schade, H. Balghi, K. Dejgaard, L.Y. Chen, W.J. Muller, K. Gehring and D.Y. Thomas, "An interaction map of ER chaperones and foldases," Molecular & Cellular Proteomics (2012) accepted. http://dx.doi.org/10.1074/mcp.M111.016550

Université de Montréal

J. Lafrance-Vanasse, G. Arseneault, L. Cappadocia, H.-T. Chen, L. Pascale, J.G. Omichinski, "Structural and functional characterization of interactions involving the Tfb1 subunit of TFIIH and the NER factor Rad2," Nucleic Acids Research 40 (2012) 5739-5750. http://dx.doi.org/10.1093/nar/gks194

University of Ottawa

X. Kong, L.A. O'Dell, V.V. Terskikh, E. Ye, R. Wang, and G. Wu, "Variable

Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids," Journal of the American Chemical Society 134 (2012) accepted. http://dx.doi.org/10.1021/ja306227p

A. Sayari, A. Heydari-Gorji, and Y. Yang, "CO2–Induced Degradation of Amine-Containing Adsorbents: Reaction Products and Pathways," J. Am. Chem. Soc. (2012) online. http://dx.doi.org/10.1021/ja304888a

A.B. Flynn, "NMR Interpretation: Getting from Spectrum to Structure," J. Chem. Educ. 89 (2012) 1210-1212. http://dx.doi.org/10.1021/ed3000974

J.S. Hartman, B. Berno, P. Hazendonk, P. Hens, E. Ye and A.D.

Bain, "Spin-lattice relaxation in aluminum-doped semiconducting 4H and 6H polytypes of silicon carbide," Solid State Nuclear Magnetic Resonance 45–46 (2012) 45-50. http://dx.doi.org/10.1016/j.ssnmr.2012.05.003

K.M.N. Burgess, F.A. Perras, A. Lebrun, E. Messner-Henning, I. Korobkov, D.L. Bryce, "Sodium-23 solid-state nuclear magnetic resonance of commercial sodium naproxen and its solvates," Journal of Pharmaceutical Sciences 101 (2012) 2930–2940. http://dx.doi.org/10.1002/jps.23196

F.A. Perras, C.M. Widdifield, and D.L. Bryce, "QUEST – QUadrupolar Exact

SofTware: a fast graphical program for the exact simulation of NMR and NQR spectra for quadrupolar nuclei," Solid State Nuclear Magnetic Resonance 45–46 (2012) 36-44. http://dx.doi.org/10.1016/j.ssnmr.2012.05.002

NRC, Ottawa J.A. Iwashkiw, A. Seper, B.S. Weber, N.E. Scott, E. Vinogradov, C. Stratilo, B. Reiz, S.J. Cordwell, R. Whittal, S. Schild, M.F. Feldman, "Identification of a General O-linked Protein Glycosylation System in Acinetobacter baumannii and Its Role in Virulence and Biofilm Formation," PLoS Pathogenes 8 (2012) e1002758. http://dx.doi.org/10.1371/journal.ppat.1002758

X. Kong, L.A. O'Dell, V.V. Terskikh, E. Ye, R. Wang, and G. Wu, "Variable

Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids," Journal of the American Chemical Society 134 (2012) accepted. http://dx.doi.org/10.1021/ja306227p

K. Yu, A. Hrdina, J. Ouyang, D. Kingston, X. Wu, D.M. Leek, X. Liu and C. Li, "Ultraviolet ZnSe1–xSx Gradient-Alloyed Nanocrystals via a Noninjection Approach," ACS Appl. Mater. Interfaces (2012) online. http://dx.doi.org/10.1021/am3009828 I.L. Moudrakovski and J.A. Ripmeester, "Gas Hydrates Studied by MRI", Encyclopedia of Magnetic Resonance, Wiley (2012). http://dx.doi.org/10.1002/9780470034590.emrstm1289

A. Rousina-Webb, D.M. Leek and J. Ripmeester, "The effect of clathrate hydrate formation and decomposition on NMR parameters in THF-D2O solution," J. Phys. Chem. B 116 (2012) 7544-7547. http://dx.doi.org/10.1021/jp303595y

18

Queen's University X. Kong, L.A. O'Dell, V.V. Terskikh, E. Ye, R. Wang, and G. Wu, "Variable

Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids," Journal of the American Chemical Society 134 (2012) accepted. http://dx.doi.org/10.1021/ja306227p

P. Akhshi, G. Acton, and G. Wu, "Molecular Dynamics Simulations Provide New Insights into the Asymmetrical Ammonium Ion Movement inside [d(G3T4G4)]2 G-Quadruplex DNA Structure," J. Phys. Chem. B 116 (2012) 9363–9370. http://dx.doi.org/10.1021/jp304760k

York University L.C. McCann, H.N. Hunter, J.A.C. Clyburne, M.G. Organ, "Higher-Order Zincates as Transmetalators in Alkyl–Alkyl Negishi Cross-Coupling,"Angewandte Chemie International Edition 51 (2012) 7024-7027. http://dx.doi.org/10.1002/anie.201203547

University of Toronto J.G. Longstaffe, D. Courtier-Murias, A.J. Simpson, "The pH-dependence of organofluorine binding domain preference in

dissolved humic acid," Chemosphere (2012) online. http://dx.doi.org/10.1016/j.chemosphere.2012.07.004

M.S. Al-Abdul-Wahid, C.M. DeMill, M.B. Serwin, R.S. Prosser, B.A. Stewart, "Effect of Juxtamembrane Tryptophans on the Immersion Depth of Synaptobrevin, an Integral Vesicle Membrane Protein," Biochimica et Biophysica Acta (BBA) - Biomembranes (2012)

accepted. http://dx.doi.org/10.1016/j.bbamem.2012.07.018

M.T. Mazhab-Jafari, C.B. Marshall, N. Ishiyama, J. Ho, V.D. Palma, V. Stambolic, M. Ikura, "An Autoinhibited Noncanonical Mechanism of GTP Hydrolysis by Rheb Maintains mTORC1 Homeostasis," Structure (2012) online. http://dx.doi.org/10.1016/j.str.2012.06.013

J.W. Thomson, X. Wang, L. Hoch, D. Faulkner, S. Petrov and G.A. Ozin, "Discovery and evaluation of a single source selenium sulfide precursor for the synthesis of alloy PbSxSe1-x nanocrystals," J. Mater. Chem. 22 (2012) 5984–5989. http://dx.doi.org/10.1039/c2jm30408b

K.P. McCook, A.R.M. Chen, W.F. Reynolds, P.B. Reese, "The potential of Cyathus africanus for transformation of terpene substrates," Phytochemistry (2012) online. http://dx.doi.org/10.1016/j.phytochem.2012.06.018

J.H. Frank, Y.L. Powder-George, R.S. Ramsewak, and W.F. Reynolds, "Variable-Temperature 1H NMR Studies on Two C-Glycosylflavones," Molecules 17 (2012) 7914-7926. http://dx.doi.org/10.3390/molecules17077914

C.B. Marshall, D. Meiri, M.J. Smith, M.T. Mazhab-Jafari, G.M.C. Gasmi-Seabrook, R. Rottapel, V. Stambolic, M. Ikura, "Probing the GTPase cycle with real-time NMR: GAP and GEF activities in cell extracts," Methods (2012) accepted. (Review) http://dx.doi.org/10.1016/j.ymeth.2012.06.014

G. Bouvignies, L.E. Kay, "A 2D 13C-CEST experiment for studying slowly exchanging protein systems using methyl probes: an

application to protein folding," Journal of Biomolecular NMR 53 (2012) 303-310. http://dx.doi.org/10.1007/s10858-012-9640-7

Y. Yang, T.A. Ramelot, J.R. Cort, M. Garcia, A. Yee, C.H. Arrowsmith and M.A. Kennedy, "Solution NMR Structure of Hypothetical Protein CV_2116 Encoded by a Viral Prophage Element in Chromobacterium violaceum," Int. J. Mol. Sci. 13 (2012) 7354-7364.

http://dx.doi.org/10.3390/ijms13067354

W.F. Reynolds, D.C. Burns, "Getting the Most Out of HSQC and HMBC Spectra," Annual

Reports on NMR Spectroscopy 76 (2012) 1-21. (Review) http://dx.doi.org/10.1016/B978-0-12-397019-0.00001-7

19

D.M. Korzhnev, T.L. Religa, and L.E. Kay, "Transiently populated intermediate functions as a branching point of the FF domain folding pathway," Proc. Natl. Acad. Sci. USA 109 (2012) online. (Special Feature) http://dx.doi.org/10.1073/pnas.1201799109

B.P. Lankadurai, D.M. Wolfe, M.L. Whitfield Åslund, A.J. Simpson, M.J. Simpson, "1H NMR-based metabolomic analysis of polar and non-polar earthworm metabolites after sub-lethal exposure to phenanthrene," Metabolomics (2012) in press. http://dx.doi.org/10.1007/s11306-012-0427-3

M.J. Simpson, A.J. Simpson, "The Chemical Ecology of Soil Organic Matter Molecular Constituents," Journal of Chemical Ecology 38 (2012) 768-784. (Review) http://dx.doi.org/10.1007/s10886-012-0122-x

Apotex, Toronto G. Ananchenko, J. Novakovic, J. Lewis, "Amlodipine Besylate," Profiles of Drug Substances, Excipients and Related

Methodology 37 (2012) 31–77. http://dx.doi.org/10.1016/B978-0-12-397220-0.00002-7

Brock University

J.S. Hartman, B. Berno, P. Hazendonk, P. Hens, E. Ye and A.D.

Bain, "Spin-lattice relaxation in aluminum-doped semiconducting 4H and 6H polytypes of silicon carbide," Solid State Nuclear Magnetic Resonance 45–46 (2012) 45-50. http://dx.doi.org/10.1016/j.ssnmr.2012.05.003

McMaster University

M. Leskes, N.E. Drewett, L.J. Hardwick, P.G. Bruce, G.R. Goward,

and C.P. Grey, "Direct Detection of Discharge Products in Lithium–Oxygen Batteries by Solid-State NMR Spectroscopy," Angewandte Chemie International Edition 51 (2012) 8560-8563. (Cover Article) http://dx.doi.org/10.1002/anie.201202183

G.J. Schrobilgen and D.S. Brock, "Noble gases," Annu. Rep. Prog. Chem. Sect. A 108 (2012) 138-145. (Review) http://dx.doi.org/10.1039/c2ic90029g

J.S. Hartman, B. Berno, P. Hazendonk, P. Hens, E. Ye and A.D.

Bain, "Spin-lattice relaxation in aluminum-doped semiconducting 4H and 6H polytypes of silicon carbide," Solid State Nuclear Magnetic Resonance 45–46 (2012) 45-50. http://dx.doi.org/10.1016/j.ssnmr.2012.05.003

University of Guelph

R. Webber, G.H. Penner, "A combined deuterium NMR and quantum chemical Investigation of inequivalent Hydrogen Bonds in organic Solids," Solid State Nuclear Magnetic Resonance (2012) accepted. http://dx.doi.org/10.1016/j.ssnmr.2012.07.002

M. Zaccheus, R. Pendrill, T.A. Jackson, A. Wang, F.-I. Auzanneau, G. Widmalm, "Conformational Dynamics of a Central Trisaccharide Fragment of the LeaLex Tumor Associated Antigen Studied by NMR Spectroscopy and Molecular Dynamics Simulations," European Journal of Organic Chemistry (2012) online. http://dx.doi.org/10.1002/ejoc.201200569

L. Shi, V. Ladizhansky, "Magic Angle Spinning Solid-State NMR Experiments for Structural Characterization of Proteins," Methods in Molecular Biology 895 (2012) 153-165. http://dx.doi.org/10.1007/978-1-61779-927-3_12

University of Waterloo

M. Niknam, J. Liang, J. Walia, H. Peemoeller, "Chemical Exchange and Spectral Coalescence in Low-Hydration MCM-41 Studied by Proton NMR," Microporous and Mesoporous Materials 162 (2012) 136–142. http://dx.doi.org/10.1016/j.micromeso.2012.06.010

J. Zhang, M.-H. Yung, R. Laflamme, A. Aspuru-Guzik and J. Baugh, "Digital quantum simulation of the statistical mechanics of a frustrated magnet," Nature Communications 3 (2012) 800. http://dx.doi.org/10.1038/ncomms1860 J. Hassan, "Pore size distribution calculation from 1H NMR signal and N2 adsorption-desorption techniques," Physica B: Condensed Matter 407 (2012) 3797–3801. http://dx.doi.org/10.1016/j.physb.2012.05.063

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University of Western Ontario A. Sutrisno, L. Liu, J. Dong, and Y. Huang, "Solid-state 91Zr NMR

Characterization of Layered and Three-Dimensional Framework Zirconium Phosphates," Journal of Physical Chemistry C 116 (2012) accepted. http://dx.doi.org/10.1021/jp304729s

B.W. Cook and G.S. Shaw, "Architecture of the catalytic HPN motif is conserved in all E2 conjugating enzymes," Biochemical Journal 445 (2012) 167–174. http://dx.doi.org/10.1042/BJ20120504

J.C. Avery, M.A. Hanson, R.H. Herber, K.J. Bladek, P.A. Rupar, I. Nowik, Y. Huang, and K.M. Baines, "Cationic Cryptand Complexes of Tin(II)," Inorganic Chemistry 51 (2012) 7237-7249. http://dx.doi.org/10.1021/ic3006713

University of Windsor

B.R. McGarvey, J. Telser, "Simple ligand-field theory of d4 and d6 transition metal complexes with a C3 symmetry axis," Inorganic Chemistry 51 (2012) 6000-6010. http://dx.doi.org/10.1021/ic201189a

V.N. Vukotic, K.J. Harris, K. Zhu, R.W. Schurko and S.J. Loeb, "Metal–organic frameworks with dynamic interlocked components," Nature Chemistry 4 (2012) 456–460. (Cover Article) http://dx.doi.org/10.1038/nchem.1354

University of Regina

H. Shi, T. Sema, A. Naami, Z. Liang, R. Idem, P. Tontiwachwuthikul, "13C NMR spectroscopy of a novel amine species in the DEAB-CO2-H2O system: VLE model," Industrial and Engineering Chemistry Research 51 (2012) 8608-8615. http://dx.doi.org/10.1021/ie300358c

University of Saskatchewan

L. Poon, L.D. Wilson, J.V. Headley, "Preparation and sorption properties of tunable polyester copolymers containing β-cyclodextrin," Journal of Applied Polymer Science (2012) online. http://dx.doi.org/10.1002/app.38103

University of Alberta

F. Chen, Y. Liu, R.E. Wasylishen, Z. Xu, and S.M. Kuznicki, "Solid-state NMR and TGA studies of silver reduction in chabazite", J. Nanosci. Nanotechnol. 12 (2012) 1988-1993. http://dx.doi.org/10.1166/jnn.2012.5160

B.L. Lee, Y. Liu, X. Li, B.D. Sykes, L. Fliegel, "Structural And Functional Analysis of Extracellular Loop 4 Of The Nhe1 Isoform of the Na+/H+ Exchanger," Biochimica et Biophysica Acta (BBA) - Biomembranes 1818 (2012) 2783-2890. http://dx.doi.org/10.1016/j.bbamem.2012.06.021

D. Wang, I.M. Robertson, M.X. Li, M.E. McCully, M.L. Crane, Z. Luo, A.-Y. Tu, V. Daggett, B.D. Sykes, and M. Regnier, "Structural and functional consequences of the cardiac troponin C L48Q Ca2+-sensitizing mutation," Biochemistry 51 (2012) 4473-4487. http://dx.doi.org/10.1021/bi3003007

M. Berjanskii, J. Zhou, Y. Liang, G. Lin, D.S. Wishart, "Resolution-by-proxy: a simple measure for assessing and comparing the overall quality of NMR protein structures," Journal of Biomolecular NMR 53 (2012) 167-180. http://dx.doi.org/10.1007/s10858-012-9637-2

J.A. Iwashkiw, A. Seper, B.S. Weber, N.E. Scott, E. Vinogradov, C. Stratilo, B. Reiz, S.J. Cordwell, R. Whittal, S. Schild, M.F. Feldman, "Identification of a General O-linked Protein Glycosylation System in Acinetobacter baumannii and its Role in Virulence and Biofilm Formation," PLoS Pathogenes 8 (2012) e1002758. http://dx.doi.org/10.1371/journal.ppat.1002758

D.J. Adamko, B.D. Sykes, and B.H. Rowe, "The Metabolomics of Asthma: Novel Diagnostic Potential," Chest 141 (2012) 1295-1302. (Review) http://dx.doi.org/10.1378/chest.11-2028

University of Calgary E.F. Haney, L.T. Nguyen, D.J. Schibli and H.J. Vogel, "Design of a novel tryptophan-rich membrane-active antimicrobial peptide from the membrane-proximal region of the HIV

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glycoprotein, gp41," Beilstein J. Org. Chem. 8 (2012) 1172–1184. http://dx.doi.org/10.3762/bjoc.8.130

R.A. Reimer, A.D. Maurer, L.K. Eller, M.C. Hallam, R. Shaykhutdinov, H.J. Vogel, and A.M. Weljie, "Satiety hormone and metabolomic response to an intermittent high energy diet differs in rats consuming long-term diets high in protein or prebiotic fibre," J. Proteome Res. 11 (2012) 4065-4074. http://dx.doi.org/10.1021/pr300487s

H. Huang, J.N. Bogstie, H.J. Vogel, "Biophysical and structural studies of the human calcium- and integrin-binding protein family: understanding their functional similarities and differences," Biochemistry and Cell Biology (2012) online. http://dx.doi.org/10.1139/o2012-021

V. Hoerr, L. Zbytnuik, C. Leger, P.P.C. Tam, P. Kubes, H.J. Vogel, "Gram-negative and gram-positive bacterial infections give rise to a different metabolic response in a mouse model," J. Proteome Res. 11 (2012) 3231-3245. http://dx.doi.org/10.1021/pr201274r

University of Lethbridge

T. Montina, P. Wormald, and P. Hazendonk, "13C Solid-State NMR of the Mobile Phase of Poly(vinylidene fluoride)," Macromolecules (2012) online. http://dx.doi.org/10.1021/ma3013477

J.S. Hartman, B. Berno, P. Hazendonk, P. Hens, E. Ye and A.D.

Bain, "Spin-lattice relaxation in aluminum-doped semiconducting 4H and 6H polytypes of silicon carbide," Solid State Nuclear Magnetic Resonance 45–46 (2012) 45-50. http://dx.doi.org/10.1016/j.ssnmr.2012.05.003

J. Nieboer, R. Haiges, W. Hillary, X. Yu, T. Richardet, H.P.A. Mercier, and M. Gerken, "Fluoride-Ion Acceptor Properties of WSF4: Synthesis, Characterization, and Computational Study of the WSF5

– and W2S2F9– Anions and 19F

NMR Spectroscopic Characterization of the W2OSF9

– Anion," Inorg. Chem. 51 (2012) 6350–6359. http://dx.doi.org/10.1021/ic3005882

University of British Columbia

C.M. Stevens, M. Okon, L.P. McIntosh, M. Paetzel, "1H, 13C and 15N resonance assignments and peptide binding site chemical shift perturbation mapping for the Escherichia coli redox enzyme chaperone DmsD," Biomolecular NMR Assignments (2012) online. http://dx.doi.org/10.1007/s12104-012-9408-8

A. Aluculesei, F.V. Chavez, C. Cruz, P.J. Sebastião, N.G. Nagaveni, V. Prasad, and R. Dong, "Proton NMR Relaxation Study on the Nematic-Nematic Phase Transition in A131 Liquid Crystal," J. Phys. Chem. B 116 (2012) 9556–9563. http://dx.doi.org/10.1021/jp305064x

G. Prehna, G. Zhang, X. Gong, M. Duszyk, M.Okon, L.P. McIntosh, J.H. Weiner, N.C.J. Strynadka, "A Protein Export Pathway Involving Escherichia coli Porins," Structure 20 (2012) 1154–1166. http://dx.doi.org/10.1016/j.str.2012.04.014

Simon Fraser University

M. Steger, K. Saeedi, M.L. W. Thewalt, J.J.L. Morton, H. Riemann, N.V. Abrosimov, P. Becker, H.-J. Pohl, "Quantum Information Storage for over 180 s Using Donor Spins in a 28Si “Semiconductor Vacuum”," Science 336 (2012) 1280-1283. http://dx.doi.org/10.1126/science.1217635

Natural Resources Canada, Victoria

C.M. Preston, J.A. Trofymow, J.R. Nault, "Decomposition and change in N and organic composition of small-diameter Douglas-fir woody debris over 23 years," Canadian Journal of Forest Research (2012) online. http://dx.doi.org/10.1139/x2012-076

Contact us

Victor Terskikh, Manager National Ultrahigh-field NMR Facility for Solids

1200 Montreal Road M-40 Ottawa ON, K1A 0R6 Tel. (613) 998-5552 Fax: (613) 990-1555 Email: terskikhv@nrc-cnrc.gc.ca