North Jersey Section
American Chemical Society

NMR Spectroscopy Topical Group Meetings

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Upcoming NMR Event

Mar 7, 2018 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, March 7, 2018  [ register ]

Featured Presentation

Andrew Nieuwkoop, PhD

Assistant Professor, Rutgers Univ. Dept. of Chem. & Chemical Biology

“Using Very Fast Spinning and Proton Detection to Solve Protein Structures with Solid-State NMR”

Abstract

Solid state NMR of biological systems is a rapidly expanding field that is tightly connected with improvements in hardware. The advantage of ssNMR as a technique is in its ability to address the structures of insoluble, noncrystalagraphic systems at atomic resolution. This is possible because of magic angle spinning, which averages anisotropic interactions leaving behind the sharp isotropic signals seen in solution NMR. In the last decade, the maximum MAS rates have increased first from 20 to 40 kHz, then to 60 kHz and very recently to 100+ kHz. As a result, new techniques have become available, one of which is proton detection. I’ll discuss my work using proton detected ssNMR on membrane proteins in lipid bilayers. This will include optimization of pulse sequences and sample preparation, as well as computational improvements to aid in structure determination.

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

CABM (Center for Advanced Biotechnology and Medicine)
Room 010
Rutgers, 679 Hoes Lane West
Piscataway, NJ 08854 [ directions ]

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 or qi.gao1@merck.com

2018-03-07

(Recent Event)

Feb 8, 2018 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its January meeting at Rutgers, on Thursday, February 8, 2018  [ register ]

Featured Presentation

Professor Robert Powers, PhD

Department of Chemistry, University of Nebraska-Lincoln

Metabolomics:  A Tool for Drug Discovery, Disease Diagnosis and Systems Biology

Abstract

Metabolomics is an invaluable tool of systems biology and has made significant contributions to a diverse number of fields, such as drug discovery, disease diagnosis, and personalized medicine. Unlike other OMICs techniques, an observed difference in the metabolome is directly correlated with a relevant biological response (a change in the biological activity of protein). The metabolome captures how the system responds to drug treatment, disease state, environmental stress or genetic modification. As a consequence, the application of metabolomics has increased exponentially over the last decade. A diseased-centered systems biology approach to drug discovery provides a unique infrastructure to identify novel druggable targets and therapeutic agents to increase the efficiency and success rate of drug discovery. One important component of this approach is the use and development of NMR and MS based metabolomics techniques to monitor the in vivo activity and selectivity of potential drugs. Similarly, metabolomics can be used to monitor disease development, identify in vivo mechanisms of action for novel drugs, and evaluate mechanisms of drug resistance. Additionally, metabolomics may be an invaluable approach to easily and rapidly diagnose human disease and assist in personalized medicine by monitoring a patient’s response to a particular treatment. Our metabolomics technology, including our MVAPACK metabolomics software platform, PCA/PLS-DA utilities, and protocols for integrating NMR and MS data, sample preparation and metabolite identification will be discussed. Also, our analysis of the mechanism of action and resistance of TB and cancer drugs, and metabolic processes related to pancreatic cancer, Parkinson’s disease and a potential diagnostic tool for multiple sclerosis will be presented.

Program

6:00 pm – Dinner   — Frick Café (main level)
7:00 pm – Seminar — Room A57

Dinner Cost

$15 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory
Princeton University
Princeton, NJ 08544 [ directions ]

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:

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 or qi.gao1@merck.com

2018-02-08

(Recent Event)

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  [ register ]

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 [ directions ]

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 or qi.gao1@merck.com

2018-01-10

(Past Event)

Oct 19, 2017 – NMR Symposium


part1

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 or Mary.Harner@bms.com

We acknowledge the generous support of our sponsors:

2017 NMR Sponsors

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2017-10-19

(Past Event)

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  [ register ]

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  [ directions ]

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 or Mary.Harner@bms.com

2017-06-21

(Past Event)

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  [ register ]

Featured Presentation

Dr. Mary Harner

Bristol-Myers Squibb, New Jersey

“Delineation of Screening Hits by NMR Spectroscopy: The Good, the Bad, and the Ugly

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  [ directions ]

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 or Mary.Harner@bms.com

2017-05-24

(Past Event)

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  [ register ]

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 and circadian rhythms

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  [ directions ]

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 or Mary.Harner@bms.com

2017-03-15

(Past Event)

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  [ register ]

Featured Presentation

Doug Boyd & Robert Espina, Magritek, Ltd

“Advance Techniques and Applications of Benchtop NMR: Pushing the Envelope in Low-Field NMR”

Sponsored by

Magritek, Ltd

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  [ directions ]

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 or Mary.Harner@bms.com

2017-02-15

(Past Event)

Jan 18, 2017 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its January meeting at, PRINCETONWednesday, January 18, 2017. [ register ]

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  [ directions ]

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 or Mary Harner Mary.Harner@bms.com

2017-01-18

(Past Event)

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):

Angela Gronenborn, Univ. of Pittsburgh
Tatyana Polenova, Univ. of Delaware

Ann McDermott, Columbia University

Kebede Beshah, Dow Chemical Co.
Thomas Williamson, Merck and Co

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

Angela Gronenborn

Angela

Gronenborn

Tatyana PolenovaTatyana

Polenova

Ann McDermott

Ann

McDermott

Kebede Beshah

Kebede

Beshah

Thomas Williamson

Thomas

Williamson


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 pmDinner – Frick Chemistry Atrium – $10 per person – pay at the door – for dinner you must register in advance [ click here ].


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. [ Campus Map | Google Map ]

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.

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We acknowledge the generous support of our sponsors:

BMS ACD Labs Cambridge Isotope Labs
JEOL         Oxford Instruments         MestreLab Research
Bruker Biospin New Era Magritek
Icon Isotopes         logo_LucianoMuller         logo_wilmad02
Suraj Manrao Science Fund         Sigma-Aldrich

 


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2016-10-19

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