North Jersey Section
American Chemical Society

NMR Spectroscopy Topical Group Meetings

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(Recent Event)

May 27, 2021 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its May meeting online, Thurs, May 27, 2021, 7:00 pm 


Featured Presentation

Nikolaos Sgourakis

Seminar details:

Date: Thursday May 27th 7:00 pm ET

Speaker: Nikolaos Sgourakis, University of Pennsylvania

Title: “Leveraging methyl probes for studies of immune complexes by solution NMR”

The seminar is free of charge and sponsored by NJACS NMR Topical Group.

Link to the meeting (uses Zoom Webinar):

https://njacs.org/nmr-2021-05-27

Questions:

Bradley.Falk@bms.com (Chair)
Jon.Williams@rutgers.edu (Co-Chair)

2021-05-27

(Past Events)

Apr 29, 2021 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to present its April meeting online, Thurs, April 29, 2021, 7:00 pm 


Featured Presentation

Seminar details:

Speaker: Ivan V. Sergeyev, Bristol Myers Squibb

Title: “Dynamic Nuclear Polarization: From Niche Technique to Essential Tool”

Abstract

NMR as a whole, but especially solid-state NMR, can be classed as a “signal-limited” technique – with limited sample volumes, compromises must be made between signal-to-noise ratio and experimental acquisition times. In recent years, a sensitivity revolution has enabled orders-of-magnitude signal enhancements, up to a theoretical maximum of 660- fold, via the Dynamic Nuclear Polarization (DNP) technique. In enabling the gradual easing of the aforementioned compromises, DNP-enhanced SSNMR has enabled studies of systems not previously amenable to solid-state NMR, including whole viruses, amyloid fibrils, membrane proteins, and complex multi-component materials. Yet, the “there is no such thing as a free lunch” mantra also applies — DNP-NMR is not without its pitfalls, generally requiring specialized hardware and modifications to the sample that can impact spectral resolution. Extensive efforts have gone into mitigating these pitfalls and maximizing the sensitivity gains available, especially as the field moves to ever higher magnetic fields. Recent investigations of previously under-explored facets of the technique, for instance direct enhancement of nuclei other than 1H, hint that we have only scratched the surface in terms of the capabilities and potential of DNP. In this talk, I will present:
  • An overview of the technology and mechanisms behind DNP, including recent advances at high magnetic field and low microwave power
  • A brief practical discussion of the state-of-the-art in sample preparation for various DNP applications
  • Recent work in 19F-DNP, with potential implications for the field as a whole
  • Perspectives for the future: combining DNP, ultrafast magic angle spinning (MAS), and selective excitation to revolutionize sensitivity and resolution

Time:
7:00 – 8:00pm, 4/29/2021 EST
The seminar is free of charge and sponsored by NJACS NMR Topical Group

Link to the webinar (uses Microsoft Teams):

https://njacs.org/nmr-2021-04-29

Register

Please [ register here ] for this meeting

Questions:

Bradley.Falk@bms.com (Chair)
Jon.Williams@rutgers.edu (Co-Chair)

Microsoft Teams meeting

Join on your computer or mobile app

Click here to join the meeting

2021-04-29

(Past Events)

Mar 25, 2021 – NMR Topical Group Meeting


The North Jersey ACS NMR Topical Group is pleased to present its March meeting online, Wed, Mar 25, 2021, 7:00 – 8:00 pm 


Yongchao Su

Featured Presentation

Speaker: Yongchao Su, Google Scholar [ yongchao.su@merck.com ]

Title: “Investigating Molecular Mechanisms of Drug Delivery and Stability from Solid-state NMR

Abstract

Structural details often provide molecular mechanisms to construct the interplay among biology, chemistry and engineering for drug product development. Solid-state NMR analyzes a wide range of drug and wet pharmaceutical materials from small molecule medicines to biological products. The obtained structural information at macroscopic and microscopic scales offer critical knowledge for understanding and optimizing drug delivery, chemical and physical stability, bioavailability, formulation composition, and manufacturing process. This presentation will provide examples to introduce the molecular structure mediated questions in pharmaceutical sciences and elaborate how ssNMR techniques are employed to tackle these analytical challenges.   

Seminar details:

Time:
7:00 – 8:00pm, 3/25/2021 EST
The seminar is free of charge and sponsored by NJACS NMR Topical Group

Link to the webinar (uses Microsoft Teams):

https://njacs.org/nmr-2021-03-25

Register

Please [ register here ] for this meeting

Questions:

Bradley.Falk@bms.com (Chair)
Jon.Williams@rutgers.edu (Co-Chair)

Microsoft Teams meeting

Join on your computer or mobile app

Click here to join the meeting

Or call in (audio only)

+1 908-409-1059,,7161180# United States, Elizabeth

(833) 733-5876,,7161180# United States (Toll-free)

Phone Conference ID: 868 851 55#

Find a local number | Reset PIN

Audio for this meeting can be heard in the Microsoft Teams client. Please check your audio device settings before you join the call. If you see phone numbers above, you can use them to join the meeting’s audio if necessary.

Learn More | Meeting options

2021-03-25

(Past Events)

Feb 17, 2021 – NMR Topical Group Meeting


The North Jersey ACS NMR Topical Group is pleased to present its February meeting online, Wed, Feb 17, 2021, 6:00 – 7:00 pm 


Jon Williams

Featured Presentation

Speaker: Jon Williams, PhD – Postdoctoral Associate – Baum Research Group – Rutgers

Title: “Dynamics and Disorder in α-Synuclein Amyloid Fibril Aggregation and Seeding

Abstract

Amyloid fibril formation and propagation of α-Synuclein (αS) is associated with the progression of multiple neurodegenerative diseases, including Parkinson’s Disease. Cell-to-cell spread of αS fibrils is thought to contribute to disease progression, which leads to “seeding” or templated misfolding endogenous αS monomer through processes such as templated elongation and secondary nucleation. The molecular level details of these seeding mechanisms and the interactions that drive the aggregation process are not fully understood, but will be critical in not only fully understanding the process of seeding but also in identifying potential avenues of therapeutic disruption. In this talk, I will describe some of our recent efforts to characterize the interactions between monomeric αS and αS amyloid fibrils using a combination of solution NMR and solid-state NMR techniques. I will describe how combining NMR measurements of relaxation, exchange, and water accessibility with other biophysical measurements of protein aggregation and cell toxicity has led to the identification of a common aggregate binding site on αS monomers, as well as the role that dynamics can play in the ability of amyloid fibrils to template aggregation.   

Seminar details:

Time:
6:00pm 2/17/2021 EST
The seminar is free of charge and sponsored by NJACS NMR Topical Group

Link to the webinar (uses Microsoft Teams):

https://njacs.org/nmr-2021-02-17

Register

No registration required

Questions:

Bradley.Falk@bms.com (Chair)
Jon.Williams@rutgers.edu (Co-Chair)

Microsoft Teams meeting

Join on your computer or mobile app

Click here to join the meeting

Or call in (audio only)

+1 908-409-1059,,86885155# United States, Elizabeth

(833) 733-5876,,86885155# United States (Toll-free)

Phone Conference ID: 868 851 55#

Find a local number | Reset PIN

Audio for this meeting can be heard in the Microsoft Teams client. Please check your audio device settings before you join the call. If you see phone numbers above, you can use them to join the meeting’s audio if necessary.

Learn More | Meeting options

2021-02-17

(Past Events)

Oct 20, 2020 – NMR Virtual Symposium

The North Jersey ACS NMR Topical Group is pleased to presents its 2020 Fall Symposium online on Tues, Oct 20, 2020, 8:00 am - 6:00 pm EST

North Jersey ACS NMR Topical Group

presents the

2020 Virtual NMR Symposium

October 20th, 2020

Link to webex: https://njacs.org/nmr-symposium-webex
Password: NJACS-2020
Attendance is FREE of charge
[ flyer | Keynote Address ]

Program

2020 Virtual NMR Symposium


Session 1   (8:00 - 10:50 am EST) - Chair: István Pelczer, Princeton University

8:00 am

Justyna Sikorska

Opening remarks

Justyna Sikorska, Chair
NJACS NMR Topical Group

8:10 am

Yulan Wang

1.  Detection of metabolic reprogramming associated with HBV infection using metabonomics

Yulan Wang,
Singapore Phenome Center     [ abstract ]

8:50 am

Ruth Gschwind

2.  NMR As Mechanistic Tool In Photocatalysis

Ruth M. Gschwind,
University of Regensburg     [ abstract ]

9:30 am

Gareth Morris

3.  Ultraclean pure shift NMR?

Gareth Morris,
University of Manchester     [ abstract ]

10:10 am

Vladislav Orekhov

4.  Fast NMR: Solving a puzzle with most of the parts missing

Vladislav Y. Orekhov,
University of Gothenburg     [ abstract ]

10:50 am

Break (20 min)

Session 2   (11:10 am - 12:10 pm EST) - Chair: Gaetano T. Montelione, RPI

11:10 am

Isabella Felli

5.  Intrinsically disordered proteins by NMR: What can 13C direct detection tell us?

Isabella C. Felli,
University of Florence     [ abstract ]

11:50 am

Alexandre Bonvin

6.  Integrative modelling of biomolecular complexes

Alexandre Bonvin,
Utrecht University     [ abstract ]

12:30 pm

Teresa Carlomagno

7.  High molecular-weight complexes in the regulation of gene expression: A view by integrative structural biology

Teresa Carlomagno,
Leibniz University of Hannover     [ abstract ]

1:10 pm

Break (50 min)

Session 3   (2:00 - 4:00 pm EST) - Chair: Mark McCoy, Merck & Co.

2:00 pm

Robert Schurko

8.  Mechanochemical Synthesis of Active Pharmaceutical Ingredients and their Characterization with New NMR Crystallographic Methods based on Solid-State NMR of Quadrupolar Nuclei

Robert W. Schurko,
National High Magnetic Field Laboratory     [ abstract ]

2:40 pm

Robin de

9.  Deuterium Metabolic Imaging (DMI), a novel MR-based method to map metabolism in 3D

Robin A. de Graaf,
Yale University     [ abstract ]

3:20 pm

Daniel Raftery

10. How Quantitative NMR Enables New Metabolomics Methods

Daniel Raftery,
University of Washington     [ abstract ]

4:00 pm

Break (20 min)

Session 4   (4:20 - 7:00 pm EST) - Chair: Luciano Mueller, Bristol-Myers Squibb

4:20 pm

Bill Gerwick

11. Accelerated Identification of Natural Products using Small Molecule Accurate Recognition Technology (SMART) 2.1

William Gerwick,
University of California, San Diego     [ abstract ]

5:00 pm

Till Maurer

12. Discovery and characterization of active small molecule ligands targeting the function of ubiquitin specific protease USP7 by a catalytic site independent mechanism

Till Maurer,
Merck & Co.     [ abstract ]

5:40 pm

Maurizio Pellecchia

13. Keynote:  NMR-based screening of combinatorial libraries to target protein-protein interactions with reversible or covalent agents

Maurizio Pellecchia,
University of California, Riverside   [ abstract | slides ]

6:40 pm

Bradley Falk

13. Closing remarks

Bradley Falk, Co-chair
NJACS NMR Topical Group

7:00 pm

End

We acknowledge the generous support of our sponsors:

Merck     Oxford Instruments     Nexomics Biosciences     Suraj Manrao Science Fund     Luciano Mueller     BMS     Bruker     Wilmad LabGlass     JEOL       Cambridge Isotope Laboratories     Magritek, Ltd     Millipore Sigma     ACD Labs     New Era    

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2020-10-20

(Past Events)

Sep 23, 2020 – NMR Topical Group Meeting


The North Jersey ACS NMR Topical Group is pleased to presents its September meeting online, Wed, Sept 23, 2020, 6:30 – 8:00 pm. 

Featured PresentationDr. Alexander Marchanka

Speaker: Dr. Alexander Marchanka, Junior Professor, Institute of Organic Chemistry, Leibniz Universität, Hannover, Germany

Title: “Solid-state NMR approach for structural studies of RNA”

Abstract

Large RNA molecules are challenging objects for structural biology. Solid-state NMR (ssNMR) can provide valuable structural information for large biomolecules at atomic resolution and holds great promises for structural studies of both lone RNA and RNA in complex with proteins (ribonucleoproteins, RNP). In this talk I will present our novel ssNMR methodology for structural characterization of RNA which includes sophisticated isotope labeling of RNA and acquisition of multidimensional heteronuclear correlation spectra. Additionally to conventional 13C and 15N detected ssNMR experiments we apply novel ultrafast magic angle spinning (MAS), 1H-detected ssNMR spectroscopy for structural studies of RNA. Ultrafast MAS coupled with 1H-detection extends the range of available experiments, allows deeper insights into structure and functional dynamics and significantly reduces the amount of laboratory and instrument times. Furthermore, we apply paramagnetic relaxation enhancement (PRE) to characterize protein-RNA interfaces by ssNMR. Finally, I will provide a few examples of studies on RNA, protein-RNA and RNA-RNA complexes by ssNMR and complementary techniques.

Seminar details:

Time:
6:30pm 9/23/2020 EST   (Princeton),
3:30pm 9/23/2020 PST   (San Francisco),
12.30am 9/24/2020 CEST (Berlin),
7.30am 9/24/2020 JST    (Tokyo)
The seminar is free of charge and sponsored by NJACS NMR Topical Group and Merck

Link to the webinar:

https://merck.webex.com/merck/onstage/g.php?MTID=e61294f82250cbfdfa4437e599cda6263
Password: NJACS-2020

Register

No registration required

Questions:

Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

2020-09-23

(Past Events)

Mar 25, 2020 – NMR Topical Group Meeting CANCELLED


Meeting cancelled due to coronavirus outbreak.



The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Wednesday, March 25, 2020, from 6:00 to 8:00 pm  [ register ]

Featured PresentationRobin A de Graff

Speaker: Dr. Robin A. de Graaf, Professor of Radiology and Biomedical Imaging, Yale University

Title: “Deuterium Metabolic Imaging (DMI), a novel MR-based method to map metabolism in 3D”

Abstract

Non-invasive imaging of metabolic pathways in neurological disease has been a long-standing goal to monitor disease progression or therapy efficacy. Positron emission tomography (PET) in combination with 2-18F-fluoro-2-deoxy-D-glucose (FDG) is currently the only clinically viable metabolic imaging method. However, the high uptake of FDG by normal brain drastically reduces the image contrast and the usefulness of FDG-PET in studying neurological disease. MR-based methods (1H, 13C, hyperpolarized 13C MRS) are promising but have failed to reach clinical significance due to technical complexity and lack of robustness and/or sensitivity. Deuterium metabolic imaging (DMI) is a novel MR-based method that uses the favorable MR characteristics of deuterium to map metabolism in vivo in 3D. The low intrinsic sensitivity of 2H NMR is offset by favorable T1 and T2 relaxation times, a large nuclear spin and a sparse NMR spectrum devoid of strong water and lipid signals. By combining 2H NMR with deuterated glucose administration (oral or intravenous), MR spectroscopic imaging and signal quantification through spectral fitting we were able to generate deuterium metabolic images of brain, brain tumor and liver metabolism in vivo. Our first-in-human DMI maps of glucose metabolism in healthy brain and in patients with high grade brain tumors illustrate that DMI has the potential to become a robust and widely applicable brain imaging method with strong clinical utility

Program

6:00 pm Dinner + Retirement cake for George Anastasi
6:45 pm Raffle
7:00 pm Seminar (No charge for seminar only)

Dinner Cost  (pay at the door):

$10 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Rutgers University
Department of Chemistry and Chemical Biology, CCB
Room 1203
123 Bevier Rd
Piscataway, NJ 08854   [ Driving Directions to the new CCB Building ]

Parking: Parking will be available in LOT 54 (described in Driving Directions)

Important: Please register your car in advance with Rutgers Parking Department at:
https://rudots.nupark.com/events/Events/Register/afda8f8d-d782-4f00-942b-58eef60339de

Questions:

Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

Register:

Please register online [ here ] or via e-mail to
Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

2020-03-25

(Past Events)

Feb 19, 2020 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its February meeting at Rutgers, Wednesday, February 19, 2020  [ register ]

Featured PresentationDr. Abby R. O'Connor

Speaker: Dr. Abby R. O’Connor, Associate Professor, Department of Chemistry, The College of New Jersey

Title: “Examining sulfonamide containing ligand scaffolds in catalytic base-free transfer hydrogenation and beyond !”

Abstract

Work in the O’Connor lab has focused on the catalysis of iridium complexes containing pyridinesulfonamide ligands. We discovered iridium-catalyzed transfer hydrogenation of polar substrates under conditions that do not require basic additives and rigorously dried and degassed substrates and solvents. These catalysts tolerate a wide substrate scope and including base sensitive functional groups. Variation of the electronics of the catalysts and substrates influences the yield of product, as determined by 1H NMR spectroscopy. Control experiments support a homogeneous catalyzed pathway. Variation of the structural rigidity of the ligand framework has been explored and high catalysis activity is only observed with flexible ethylene or methylene linkers between the sulfonamide and pyridine moieties; substitution with a more rigid aromatic linker prevents catalysis (Figure 1). Initial NMR spectroscopic studies support the formation of an iridium hydride intermediate and the potential for ligand dissociation under catalytic conditions. Our preliminary mechanistic and kinetic findings via experiment and theory are highlighted to provide an explanation as to why these systems operate under base-free conditions. Also highlighted in this presentation are new ligand scaffolds being developed by our lab for rare earth element binding and recovery and CO2 reduction

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost  (pay at the door):

$10 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

Rutgers University
Department of Chemistry and Chemical Biology, CCB
Room 1203
123 Bevier Rd
Piscataway, NJ 08854   [ Driving Directions to the new CCB Building ]

Parking: Parking will be available in LOTS 54 & 51B (described in Driving Directions)

Important: If you are driving, before leaving home please read & heed this message from the Rutgers Parking Department:

“Guests must use the below link to register for the event. Until this process is completed their vehicles are not registered and your guests may receive a citation . . .”

https://rudots.nupark.com/events/Events/Register/7e1ec5f1-30ed-4ee7-8cbd-c3436f75306b

Questions:

Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

Register:

Please register online [ here ] or via e-mail to
Justyna.Sikorska@merck.com (Chair)
Bradley.Falk@bms.com (Co-Chair)

2020-02-19

(Past Events)

Jan 22, 2020 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Princeton, Wednesday, January 22, 2020  [ register ]

Featured Presentation

Bradley Falk

Speaker: Dr. Bradley Falk, Bristol-Myers Squibb

Title: Development of a 1H solution NMR platform for characterization, screening, and development of therapeutic proteins and peptides

Abstract

Simple 1H NMR methods are often underused as a means to characterize protein behavior in discovery and development of Biologics. Most commonly, 1D PROFILE offers a means to assess differences in proteins for batch to batch comparability and biosimilar applications and is the first step in providing a relatively fast, low-resolution option to assess the solution behavior of proteins. We build the next step using DOSY methods to define a Diffusion Profile that defines protein behavior as a distribution of sizes and association states to capture complexities such as self-interactions or aggregation. Lastly we show how coupling information from DOSY and 1H R2 measurements can further refine our understanding of behavior by profiling motions as well as interactions. Combined, these three methods provide an NMR Toolbox that can be used to rapidly characterize behavior, aid in formulation screening and address developability of Biologics under relevant formulation conditions. 

Program

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

Dinner Cost (pay at the door):

$10 employed, $5 for 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:

Justyna.Sikorska@merck.com (Chair)
or Bradley.Falk@bms.com (Co-Chair)

Register:

Please register online [ here ]
or via e-mail to
Justyna.Sikorska@merck.com
or Bradley.Falk@bms.com

2020-01-22

(Past Events)

Nov 21, 2019 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group is pleased to presents its March meeting at Rutgers, Thursday, November 21, 2019  [ register ]

Featured Presentation

Dr Christine Jorge

Speaker: Dr. Christine Jorge, Bristol-Myers Squibb

Authors: Christine Jorge, Janet Caceres-Cortes, Luciano Mueller, Carrie Xu, John Mehl, Thomas Petrone, France Landry, Ying Ren, Michael Reil

Title: “Quantitative NMR of compounds dissolved in multi-component protonated solvents”

Abstract

Proton detected quantitative NMR (qHNMR) is a staple for the determination of analyte concentration in various stages of the drug discovery process. qHNMR remains unprecedented in its high precision, ease of use, non-destructive nature, and simultaneous detection of multiple analytes. Unfortunately, a major limitation results from the difficulty of suppressing protonated solvents thereby largely restricting qHNMR samples to those dissolved in favorable deuterated or biological aqueous solvents where more robust solvent suppression schemes exist. A method was developed that uses band selective optimized flip-angle short-transient (SOFAST) 1D experiments to measure analyte concentration of compounds dissolved in multi-component protonated solvents. When an external reference standard is used, selective excitation of the proton aromatic region (6-10) ppm is sufficient to measure analyte concentration while removing spectral contamination from a wide range of protonated solvents and excipients. Examples are provided which highlight key learnings from routine qHNMR investigations of solutions such as LC-MS/MS standards and animal dosing solutions. The findings presented illustrate how qHNMR can be used to improve the overall quality and reproducibility of experiments in the discovery setting.

Program

6:00 pm Dinner
7:00 pm Seminar

Dinner Cost  (pay at the door):

$10 employed / $5 students, postdoc, retired, unemployed. No charge for seminar only.

Meeting Venue

CCB Building (Department of Chemistry and Chemical Biology)
Room 1023
Rutgers, 123 Bevier Rd
Piscataway, NJ 08854 [ Driving Directions to the new CCB Building ]
Parking: Parking will be available in LOT 54 (see 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

2019-11-21

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