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Jan 10, 2018 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its January meeting at Rutgers, Wednesday, January 10, 2018
Featured Presentation
Qi Gao
Structure Elucidation Group, Merck & Co., Inc.
“From Protein-Ligand Interactions to Small Molecule Structure Elucidation”
Abstract
Glycoprotein-glycosaminogycan (GAG) complexes have important functions in cell migration, proliferation and cancer progression. Characterization of these systems is best done on properly glycosylated forms produced by expression of the proteins in mammalian cell culture. Mammalian protein characterization by traditional NMR methodology is challenging since the uniform isotopic labeling needed to expedite NMR resonance assignment becomes extraordinarily expensive; and direct in vivo deuteration of proteins is detrimental to cell growth. In this presentation, I will describe an alternative labeling methodology based on sparse labeling with single isotopically enriched amino acids. This approach enhances the NMR resolution while reducing expense in protein expression. The primary limitation of sparse labeling is that through-bond connectivities between isotopically labeled residues no longer exist. Consequently, traditional triple resonance assignment approaches are not viable. To overcome this obstacle, a new strategy was developed to assign the 1H, 13C, and 15N resonances for a sparsely labeled protein sample. This strategy uses a genetic algorithm to search for an optimal pairing of HSQC crosspeaks with labeled sites based on experimental and predicted values of chemical shifts, nuclear Overhauser effects (NOEs) and residual dipolar couplings (RDCs). Once the assignments are available for each labeled site, structural information encoded in NMR data, including chemical shift perturbation, STD, trNOE, RDC, and paramagnetic effects, combined with multiple computational software platforms is utilized to elucidate their interactions with corresponding ligands. Signaling glycoproteins Robo1 and type IIa receptor protein tyrosine phosphatase LAR interacting with GAGs will be presented as examples to apply this combined methodology. In addition, an overview of the Structure Elucidation Group at Merck will be presented.
Program
6:00 pm Dinner
7:00 pm Seminar
Dinner Cost:
$15 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.
Meeting Venue
Where: CABM (Center for Advanced Biotechnology and Medicine)
Rutgers, 679 Hoes Lane West
Piscataway, NJ 08854
Parking: Parking will be available in the front of CABM (see map link given above under Directions)
Questions:
Mary.Harner@bms.com (Chair)
or qi.gao1@merck.com (Co-Chair)
Register:
Please register online here
or via e-mail to Mary.Harner@bms.com
(Past Events)
Oct 19, 2017 – NMR Symposium

Questions:
Anuji.Abraham@bms.com (Chair) or Mary.Harner@bms.com (Co-chair)Register:
Please register online here or via e-mail to Anuji.Abraham@bms.com
We acknowledge the generous support of our sponsors:

x
(Past Events)
Jun 21, 2017 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its June meeting at Princeton, Wednesday, June 21, 2017
Featured Presentation
Dr. Yongchao Su
Merck Research Laboratories, West Point, PA
“Molecular Investigation of Pharmaceutical Formulations in Preclinical Development”
Abstract:
Chemical and physical stability of drug substances in pharmaceutical dosages exhibits critical attributes in preclinical development. This presentation will try to elaborate the molecular structure related risks in formulation design and how NMR is employed to tackle these analytical challenges. The contents will cover structural investigation of drug products from solid dosages of small molecule drugs and parenteral formulation of peptides. Chemical and biophysical events including phase conversion of crystalline or amorphous active pharmaceutical ingredients, aggregation of peptides, stabilizing and destabilizing interactions in multicomponent formulations will be discussed. Successful examples utilizing dynamic nuclear polarization (DNP) and proton detection under ultra-fast spinning in practical formulation characterization will be included, as efforts to advance solid-state NMR technologies in pharmaceutical sciences.
Program
6:00 pm – Dinner
7:00 pm – Seminar
Dinner Cost:
$15 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.
Meeting Venue
Where: Frick Chemistry Atrium (dinner), Frick Chemistry room A57 (seminar)
Princeton University
Princeton, NJ 08544
Parking: Parking will be available in Lot 21 (see map link given above under Directions)
Public Transit: It is possible to take NJ Transit all the way to Princeton campus (the symposium location is ~ 10 min walk from the train station). Take the Northeast Corridor NJ transit train to Princeton Junction, then transfer to the small “dinky” train that ends on campus (5 min train ride).
Questions:
Anuji.Abraham@bms.com (Chair) or Mary.Harner@bms.com (Co-chair)
Register:
Please register online here
or via e-mail to Anuji.Abraham@bms.com
(Past Events)
May 24, 2017 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its February meeting at Princeton, Wednesday, May 24, 2017
Featured Presentation
Dr. Mary Harner
Bristol-Myers Squibb, New Jersey
“Delineation of Screening Hits by NMR Spectroscopy:
Abstract:
While early-phase hits originate from disparate screening approaches, assay formats and libraries, they share one commonality: the need for direct (i.e. biophysical) on-target binding confirmation. As a biophysical tool, NMR spectroscopy is uniquely situated to provide quality control, direct binding, and mechanistic binding assessments on small molecule hits, in addition to its well-documented application as a fragment screening approach. Case studies will be presented that champion NMR’s ability to detect direct binding of hits when all else fails, isolate hits of preferred mechanism, protect against poor assay reference compound selection, and inform HTS assay design. Vignettes will highlight standard ligand- and protein-observed NMR techniques (e.g. STD, HSQC) along with those of emergent usage, such as 19F observation.
Program
6:00 pm Dinner
7:00 pm Seminar
Dinner Cost:
$15 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.
Meeting Venue
Where: CABM (Center for Advanced Biotechnology and Medicine)
Rutgers, 679 Hoes Lane West
Piscataway, NJ 08854
Parking: Parking will be available in the front of CABM (see map link given above under Directions)
Questions:
Anuji.Abraham@bms.com (Chair) or Mary.Harner@bms.com (Co-chair)
Register:
Please register online here
or via e-mail to Anuji.Abraham@bms.com
(Past Events)
Mar 15, 2017 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its February meeting at Princeton, Wednesday, March 15, 2017
Featured Presentation
Dr. Aalim Weljie
Perelman School of Medicine, University of Pennsylvania
“Relaxing with chronobiology: the role of quantitative NMR spectroscopy in metabolomics studies of sleep
Abstract:
Sleep and circadian rhythm studies have recently benefited from metabolomics analyses, uncovering new connections of chronobiology and metabolism. From quantitative nuclear magnetic resonance (NMR) to untargeted mass spectrometry (MS), a diversity of analytical approaches has been applied to elucidating diurnal patterns in metabolites. In this talk, I consider the advances in the metabolomics toolbox which have yielded significant variability in metabolites across multiple sleep and circadian studies, and specifically discuss the role of quantitative NMR spectroscopy. Study design and data processing measures essential for detecting rhythmicity in metabolomics data will also be discussed. I will highlight our studies of circadian metabolism and sleep disorders such as insomnia to provide a practical example of how NMR can be employed in this arena and what benefits it provides. Future developments in these technologies are anticipated vis-à-vis validating these early findings, given that metabolomics has only recently entered the ring with other systems biology assessments in chronobiology studies.
Program
6:00 pm Dinner
7:00 pm Seminar
Dinner Cost:
$15 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.
Meeting Venue
Frick Chemistry Atrium (dinner),
Frick Chemistry room A57 (seminar),
Princeton University, Princeton NJ 08540
Parking: Parking will be available in Lot 21 (see map link given above under Directions)
Public Transit: It is possible to take NJ Transit all the way to Princeton campus (the symposium location is ~ 10 min walk from the train station). Take the Northeast Corridor NJ transit train to Princeton Junction, then transfer to the small “dinky” train that ends on campus (5 min train ride).
Questions:
Anuji.Abraham@bms.com (Chair) or Mary.Harner@bms.com (Co-chair)
Register:
Please register online here
or via e-mail to Anuji.Abraham@bms.com
(Past Events)
Feb 15, 2017 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its February meeting at Princeton, Wednesday, February 15, 2017
Featured Presentation
Doug Boyd & Robert Espina, Magritek, Ltd
“Advance Techniques and Applications of Benchtop NMR: Pushing the Envelope in Low-Field NMR”
Sponsored by

Abstract:
In recent years, benchtop NMR spectrometers have become an increasingly viable alternative to high field systems. Many demanding resolution and sensitivity requirements can now be met with modern methods and instruments. In this seminar, we will present an overview of Magritek’s Spinsolve benchtop NMR and illustrate how several well-established and modern high-field NMR techniques can be implemented on a benchtop NMR system to solve problems and applications previously considered beyond reach.
Program
6:00 pm Dinner
7:00 pm Seminar
Meeting Venue
Frick Chemistry Atrium (dinner),
Frick Chemistry room A281 (seminar),
Princeton University, Princeton NJ 08540
Dinner Cost:
Free, thanks to our evening’s sponsor.
Questions:
Anuji.Abraham@bms.com or Mary.Harner@bms.com
Register:
Please register online here
or via e-mail to Anuji.Abraham@bms.com
(Past Events)
Jan 18, 2017 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its January meeting at, PRINCETON, Wednesday, January 18, 2017.
Featured Presentation
Dr. Purnima Khandelwal
Bristol-Myers Squibb
“Polyethylene Glycol (PEG) Quantitation in Biofluids supporting Drug Discovery”
Abstract:
Conjugation of macromolecular drugs to polyethylene glycol (PEG) improves their therapeutic potential by enhancing the half-life. As a substantial component of the drug, it is necessary to measure the pharmacokinetic (PK) characteristics of PEG in vivo. A quantitative NMR-based method was developed and applied to measuring 40 kDa PEG in serum, enabling determination of PK parameters in preclinical species. Observed half-life was found to be consistent with 125Iodine-labeled PEG methods. Moreover, urinary quantitation of 20kDa PEG was used to investigate side effects of a pegylated biologic. NMR spectroscopy was shown to be a convenient and reliable alternative to follow pharmacokinetics of PEG in various biofluids.
Program
6:00 pm Dinner
7:00 pm Seminar
Meeting Venue
Frick Chemistry Atrium (dinner), Frick Chemistry room A81 (seminar), Princeton University, Princeton NJ 08540
Dinner Cost:
$15 employed.
$5 for students postdoc, retired, unemployed
No charge for seminar only
Questions:
Anuji.Abraham@bms.com or Mary.Harner@bms.com
Register:
Please register online here or via e-mail to Anuji Abraham Anuji.Abraham@bms.com
(Past Events)
Oct 19, 2016 – NMR Symposium
5th Annual NMR Symposium
The North Jersey ACS NMR Topical Group and Princeton ACS Section present the 5th Annual NMR Symposium.
Date:. Wednesday, October 19, 2016
Place: Princeton University, (McDonnell A01)
Afternoon Session (1 - 5:45 pm): | |
| |
Ann McDermott, Columbia University | |
Dinner to Follow in Frick Laboratory Atrium (café area), catered by Olives in Princeton (6:00 – 8:30 pm) |
[ register | sponsors | directions | NMR homepage ]
Speakers
Program
Afternoon session – McDonnell Hall A01 – free admission
1:00 – 1:45 pm – Angela Gronenborn
University of Pittsburgh
“Fluorine NMR – ligand binding, PREs and other applications”
1:45 – 2:30 pm – Tatyana Polenova
University of Delaware
“Structure and Dynamics of HIV-1 Capsid Assemblies: Insights from an Integrated MAS NMR, MD Simulations, and Density Functional Theory Approach”
2:30 – 3:15 pm – Ann McDermott
Columbia University
“The Mechanism of Transmembrane Allosteric Coupling: SSNMR of an Ion Channel”
3:15 – 3:45 pm – Coffee break
3:45 – 4:30 pm – Thomas Williamson
Merck and Co. Research Labs
“Recent Developments in NMR Methodology at Merck”
4:30 – 5:15 pm – Kebede Beshah
Dow Chemical Co.
“NMR study of morphology and interactions of nanoparticles”
6:00 – 8:30 pm – Dinner – Frick Chemistry Atrium – $10 per person – pay at the door – for dinner you must register in advance
Directions
The opening session of the Symposium is at
McDonnell Hall A01,
Princeton NJ 08540
on the campus of Princeton University. Parts of the event will be held in the adjacent Frick Chemistry Hall.
Parking: Public parking is available in Lot 21. (See Campus Map — Lot 21 is east of Frick and McDonnell Halls).
McDonnell Hall: Take the Jadwin entrance on Stadium Drive (see campus map). We will post signs to the location of the seminar room.
Public transportation: It is possible to take NJ Transit all the way to Princeton campus (the symposium location is ~ 10 min walk from the train station). Take the Northeast Corridor NJ transit train to Princeton Junction, then transfer to the small “dinky” train that ends on campus (5 min train ride). For assistance, email galiadeb@gmail.com.
We acknowledge the generous support of our sponsors:
(Past Events)
Sep 21, 2016 – NMR Topical Group Meeting
The North Jersey ACS NMR Topical Group is pleased to presents its September meeting at CABM, Rutgers, Wednesday, September 21, 2016.
Featured Presentation
Dr. Subhasish Chatterjee
City University of New York
“Probing molecular architecture and assembly of plant biomaterials with solid-state NMR”
Abstract:
Chemically heterogeneous and structurally amorphous assemblies are essential to
wide-ranging biological tasks that involve water diffusion, mechanical integrity, and protection against pathogenic invasion. Hydrophobic plant composites, formed by lipid-based polyesters and waxes, assemble into the hydrophilic cell walls and work as an efficient barrier to protect the plant organs from dehydration and injuries. Of particular interest is the suberin polyester; we have used a combination of genetic modifications and solid-state NMR techniques to decipher the structural frameworks of 13C-enriched suberin materials obtained from Solanum tuberosum L. (potato). Dynamic nuclear polarization (DNP) strategies are also being developed to enable execution of a broader range of structurally informative experiments on these challenging materials.
Our findings deconstruct the supramolecular organization of this class of biomaterials to shed light on their cooperative dynamics and mechanical performance as well as underscore the design principles of this critical hydrophobic barrier in protective plant tissues. The results offer potential improvements for both sustainable agricultural practice and bio-inspired materials design.
Door Prizes will be raffled off courtesy of our NJ ACS Chair, Luciano Mueller!
Program
6:00 pm Dinner
7:00 pm Seminar
Meeting Venue
CABM (Center for Advanced Biotechnology and Medicine) Rutgers, 679 Hoes Lane West, Piscataway, NJ 08854-8021
Dinner Cost:
$15 employed.
$5 for students postdoc, retired, unemployed.
No charge for seminar only
Questions:
Frank.Rinaldi@bms.com or Anuji.Abraham@bms.com
Register:
Please register online here or via e-mail to Frank Rinaldi Frank.Rinaldi@bms.com or Anuji Abraham Anuji.Abraham@bms.com
(Past Events)
June 15, 2016 – NMR Topical Group Meeting, Oxford Night
The North Jersey ACS NMR Topical Group proudly presents its June monthly meeting at Princeton University, Frick Chemistry Laboratory Atrium, Wednesday, June 15, 2016.
OXFORD NIGHT!
Featured Presentation
Marcel Lachenmann, Senior Applications Scientist, Oxford Instruments
“Benchtop NMR Pot Luck: Case Studies and Tricks of the Tradees”
Abstract:
Over the past few years, benchtop NMR has elicited significant and rapidly-growing interest. While benchtop NMR instrumentation has been available for two decades, early incarnations were limited to low-resolution Time Domain (TD) applications. Recent advances have made possible the production of benchtop Fourier Transform (FT) NMR spectrometers with higher resolution and sensitivity, offering the potential to expand the reach of NMR beyond dedicated facilities into general laboratory and production settings.
Daniel Barabino (Oxford Instruments) will discuss some new developments in the works at Oxford Instruments
ALSO – Please join us for a brief award presentation of the NJACS Salute to Excellence Award given to Galia Debelouchina
Door Prizes will be raffled off curtesy of our NJ ACS Chair, Luciano Mueller!
Program
6:00 pm Dinner
7:00 pm Seminar
Meeting Venue
A57, Frick Chemistry Laboratory Atrium, Princeton University
Dinner Cost:
Free — thanks to our sponsor, Oxford Instruments
Parking:
Parking will be available in Lot21 (see map link given above under Campus Map)
Public Transit:
It is possible to take NJ Transit all the way to Princeton campus (the symposium location is ~ 10 min walk from the train station). Take the Northeast Corridor NJ transit train to Princeton Junction, then transfer to the small “dinky” train that ends on campus (5 min train ride).
Questions:
Frank.Rinaldi@bms.com or Anuji.Abraham@bms.com
Register:
Please register online here or via e-mail to Frank Rinaldi frank.rinaldi@bms.com Anuji Abraham Anuji.Abraham@bms.com