North Jersey Section
American Chemical Society

NMR Spectroscopy Topical Group Meetings

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(Recent Event)

Apr 17, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, April 17, 2019  [ register ]

Featured Presentation

Prof. Brian J. Stockman, PhD, MBA

Associate Professor and Chair, Department of Chemistry, Adelphi University

Brian Stockman

“NMR-based activity assays to identify and validate fragment leads against two Trichomonas vaginalis enzymes

Abstract

Trichomoniasis is the most prevalent, non-viral sexually transmitted disease in the world. It is caused by the parasitic protozoan, Trichomonas vaginalis, which is incapable of de novo synthesis of purine and pyrimidine rings. Since current 5-nitroimidazole drug treatments show common repeat infections due to increased resistance by the parasite, the development of a novel drug therapy is necessary. Two nucleoside salvage pathway enzymes, adenosine/guanosine nucleoside ribohydrolase and uridine nucleoside ribohydrolase, represent distinct, druggable targets. Inhibition would prevent the production of free nucleobases which the parasite requires. 1H and 19F NMR-based activity assays were used to screen the two enzymes against a 2,000-compound fragment diversity library, resulting in the identification of distinct inhibitor classes. Representative fragments from each structural class were then subjected to two independent counter screens in order to confirm reversible, target-specific inhibition. A ten-fold jump dilution assay proved that the inhibitors were reversible, while the addition of Triton X-100 detergent validated target-specific activity. The NMR-based activity assays were very useful for these counter screens since they provide direct observation of substrate, product, and inhibitor resonances simultaneously. Molecular modeling in combination with structure-activity relationships is being used to guide ongoing medicinal chemistry efforts to discover nM inhibitors of each enzyme for in vitro target validation.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost  (pay at the door):

$15 employed / $10 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:

Qi.Gao1@merck.com (Chair)
or Justyna.Sikorska@merck.com

Register:

Please register online [ here ] or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

2019-04-17

(Recent Event)

Mar 20, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its March meeting at Princeton, Wednesday, March 20, 2019  [ register ]

Featured Presentation

Prof. Morten Kjærulff Sørensen,

Aarhus University, Denmark

Morten Kjærulff Sørensen

The Tveskaeg benchtop NMR instrument: Multinuclear, cost-efficient NMR for industry and science

Abstract

Nuclear magnetic resonance (NMR) is a powerful tool for quantitative molecular analysis. While high-field NMR spectrometers are based on bulky superconducting magnets, several low-field NMR instruments (based on permanent magnets) have been developed as robust, mobile, low-cost alternatives. The vast majority of low-field NMR instruments are limited to 1H experiments sometimes combined with a narrowband channel for another high-sensitive isotope. However, practical applications of NMR exist for a large variety of detection isotopes.

To utilize this potential, we have developed a cost-efficient, benchtop/on-line NMR instrument with a broadband channel covering the frequencies of all relevant NMR-active isotopes with fast digital tune/match capability. The Tveskaeg NMR instrument (NanoNord A/S, Denmark) is based on a ~1.5 T permanent Halbach magnet, a digital console, and a probe with 2 ml sensitive sample volume (i.d. 9.2 mm). The instrument is suitable for use in laboratories, for fieldwork, and in on-line setups for continuous monitoring applications.

Targeting specific industrial applications, we have conducted a variety of studies to demonstrate the performance of the NMR instrumentation in the laboratory and at industrial positions of use. Some of these applications are: (i) On-line monitoring of catalytic fines in heavy fuel oil onboard ships using 27Al NMR. (ii) Continuous monitoring of ammonium, phosphorus and chloride levels at wastewater treatment plants by 14N, 31P and 35Cl NMR. (iii) Quantification of nutrients in agricultural manure by 14N, 17O, 31P and 39K NMR. (iv) Quantification of salt in food products by 23Na and 35Cl NMR. (v) Quantification of protein and fat contents in milk. (vi) Monitoring of boron and lithium in reactor coolant at power plants by 11B, 10B and 7Li NMR.

Furthermore, the benchtop instrument is an efficient spectrometer for wide-line solid-state NMR experiments. The is demonstrated experimentally by acquisition of challenging spectra like the 14N spectrum of KNO3 spanning more than 1 MHz. By introducing interleaved sampling of frequency slices, a highly efficient acquisition is achievable with a sensitivity comparable to high-field NMR experiments.

Overall, our results demonstrate some of the capabilities and the versatility using multinuclear, cost-efficient NMR as a robust analytical tool suitable for both scientific and large-scale industrial applications.

Program

6:00 pm Dinner        (in Frick Atrium)
7:00 pm Seminar     (in Seminar Room A57)
8:00 pm End

Dinner Cost:

$15 employed / $10 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory, Room A57
Princeton University
Princeton, NJ 08544 [ Directions ]

Parking: Lot 21 (see map link 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:

Qi.Gao1@merck.com (Chair) or
Justyna.Sikorska@merck.com (Co-Chair)

Register:

Please register online here
or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

2019-03-20

(Past Events)

Feb 13, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its February meeting at Princeton, Wednesday, February 13, 2019  [ register ]

Featured Presentation

Dr. Bruce A Johnson, PhD

Structural Biology Initiative,
Advanced Science Research Center,
The Graduate Center of the City University of New York

Bruce A Johnson

“NMRFx: A new integrated software suite for NMR data analysis with applications to biomolecular NMR”

Abstract

Knowing the structure, dynamics and ligand binding specificity of proteins and nucleic acids is essential to understanding the mechanisms of human disease and to the optimal design of molecules that can intervene therapeutically in disease processes.  Nuclear Magnetic Resonance (NMR) Spectroscopy is one of the most versatile techniques for obtaining this molecular information.  The optimal use of this information requires complex data analysis including signal processing, chemical shift assignment and structure calculation.  In this talk I’ll describe our work on a new integrated software suite for NMR data analysis.  This new software, NMRFx, is a cross platform tool running on MacOs, Linux and Windows and builds on our previous experience in developing NMRviewJ.  I’ll illustrate the software suite with applications to the assignment of RNA molecules that incorporates data processing, chemical shift prediction and a new visual assignment tool that has applications to RNA, peptides and medicinal chemicals.

Program

6:00 pm Dinner        (in Frick Atrium)
7:00 pm Seminar     (in Seminar Room A57)

Dinner Cost:

$15 employed / $10 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Frick Chemistry Laboratory, Room A57
Princeton University
Princeton, NJ 08544 [ Directions ]

Parking: Lot 21 (see map link 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:

Qi.Gao1@merck.com (Chair) or
Justyna.Sikorska@merck.com (Co-Chair)

Register:

Please register online here
or via e-mail to 
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

2019-02-13

(Past Events)

Jan 16, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, January 16, 2019  [ register ]

Featured Presentation

Justyna Sikorska, PhD

Senior Scientist, Merck & Co., Inc.

Justyna Sikorska

“Identification of Biologically Relevant Scaffolds and their Binding Modes”

Abstract

The NMR is an invaluable technique that can be implemented at the different stages of drug discovery process, ranging from identification of new drug lead to optimization of their binding pharmacophore and establishment of their structure-activity relationships. My research interests have evolved around different aspects of NMR application to drug discovery. To date I worked in two different research areas: biological testing, isolation, structure elucidation of natural products and development of Intermolecular NOEs for Pharmacophore Mapping (INPHARMA ) method enabling determination of the ligand binding mode. Therefore, in the first part of my talk I will demonstrate the extended scope of natural products isolation and elucidation to very limited quantities of pure metabolites. In the second part of my talk I will cover application of INPHARMA method for the identification of ligand binding poses with accuracy high enough to be applicable for pharmacophore design and virtual screening.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost (pay at the door):

$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:

Qi.Gao1@merck.com (Chair)
or Justyna.Sikorska@merck.com

Register:

Please register online [ here ] or via e-mail to
Qi.Gao1@merck.com or
Justyna.Sikorska@merck.com

2019-01-16

(Past Events)

Nov 13, 2018 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Tuesday, November 13, 2018  [ register ]

Featured Presentation

Prof. Nathaniel Nucci, PhD

Assistant Professor, Rowan University, Department of Medical & Translational Sciences

“Resolving the Dynamic Dance between Proteins and Solvent using NMR and Reverse Micelles”

Abstract

The critical role of solvent in thermodynamically driving protein structure and function has long been recognized, yet significant controversy persists over the details of how water interacts with proteins. This fundamental gap in our basic understanding of protein systems is largely due to the paucity of experimental data regarding how water and proteins move with respect to one another at the atomic level. While the enthalpic contributions to protein structure-function relationships are well understood, the entropic contributions remain largely a mystery and the fast dynamics of water and protein provide an important window to entropy. Recent studies using nuclear magnetic resonance (NMR) have shed exciting new light on the entropic nature of proteins and of their solvating water. These experiments have revealed a likely functional role for the internal entropy of proteins and for the entropy of the water that solvates them. These recent findings and their implications for understanding protein function will be discussed. New studies using NMR and fluorescence techniques to understand anomalous diffusion in cells will also be summarized.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost (pay at the door):

$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

2018-11-13

(Past Events)

Sep 24, 2018 – NMR Symposium


North Jersey ACS NMR Topical Group

and

Princeton ACS Section

jointly present the

2018 NMR Symposium

and Student Career Forum

September 24th, 2018

Frick Chemistry Laboratory
Princeton University
Princeton, NJ 08544 [ directions | register & pay ]

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

Afternoon session (1:00 – 5:40 pm)

Evening Keynote session (6:00 – 7:15 pm)

Dorothee Kern

Brandeis University

A Student Career Forum will run concurrently with the Symposium. Details will appear here.

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

Dinner (7:15 – 8:30 pm)

Venue: Taylor Commons a.k.a. Frick Laboratory Atrium,
$20 employed     $15 postdoc/unemployed/retired
$10 students     no dinner - free

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

Please register for the meeting & pay for dinner here

* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *

We acknowledge the generous support of our sponsors:

2018 NMR Sponsors

x

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2018-09-24

(Past Events)

May 9, 2018 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its May meeting at Princeton, Wednesday, May 9, 2018 [ register ]

Bruker

Bruker Night – Dinner and speakers sponsored by Bruker

Featured Presentations

(1) George Anastasi, Bruker

“New from Bruker”

(2) Kalina Ranguelova, Bruker

“Pharmaceutical applications of EPR spectroscopy”

Abstract for Kalina’s talk

Electron Paramagnetic Resonance (EPR) spectroscopy has the unique capability to detect and characterize free radicals and transition metals and it has been successfully applied to measure both in vitro and in vivo free radical intermediates from drugs and oxidative processes and to study the free radical/antioxidant properties of pharmaceuticals. The speaker, application scientist Kalina Ranguelova from Bruker BioSpin Corp., will provide a short overview on some applications of EPR in the pharmaceutical field and demonstrate how this technique can be useful in several steps of drug development and delivery, as well as in quality control studies.

Program

6:00 pm Dinner        (in Frick Atrium)
7:00 pm Seminar     (in Seminar Room A57)

Dinner Cost:

$5 for everyone. 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

2018-05-09

(Past Events)

Apr 11, 2018 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its April meeting at Princeton, Wednesday, April 11, 2018  [ register ]

Featured Presentation

Alan Gibbs, PhD

Principal Scientist at Janssen Pharmaceuticals

“Inhibitor Bound Dengue NS2B-NS3pro Reveals Multiple Dynamic Binding Modes”

Abstract

Dengue virus poses a significant global health threat as the source of increasingly deleterious dengue fever, dengue hemorrhagic fever, and dengue shock syndrome. As no specific antiviral treatment exists for dengue infection, considerable effort is being applied to discover therapies and drugs for maintenance and prevention of these afflictions. The viral genome encodes the enzyme to carry out cleavage of the large polyprotein, specifically the NS2B-NS3pro cofactor-protease complex—a target of high interest for drug design. One class of recently discovered NS2B-NS3pro inhibitors is the substrate-based trifluoromethyl ketone containing peptides. These compounds interact covalently with the active site Ser135 via a hemiketal adduct. A detailed picture of the intermolecular protease/inhibitor interactions of the hemiketal adduct is crucial for rational drug design. We show, through the use of protein- and ligand-detected solution-state 19F and 1H NMR methods, an unanticipated multibinding mode behavior of a representative of this class of inhibitors to dengue NS2B-NS3pro. Our results illustrate the highly dynamic nature of both the covalently bound ligand and protease protein structure, and the need to consider these dynamics when designing future inhibitors in this class.

Program

6:00 pm Dinner        (in Frick Atrium)
7:00 pm Seminar     (in Seminar Room A81)

Dinner Cost:

$5 for everyone. 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

2018-04-11

(Past Events)

Mar 14, 2018 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, March 14, 2018  [ register ]
 Had been planned for Mar 7 

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

2018-03-14

(Past Events)

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 ]
 Postponed to Mar 14 due to weather 

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

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