North Jersey Section
American Chemical Society

NMR Spectroscopy Topical Group Meetings

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 TODAY's NMR Event

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

(Recent Event)

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)

Nate Traaseth

New York University

Rafael Brüschweiler

Ohio State University

Clark Ridge

Food & Drug Administration

Andrew Lee

University of North Carolina

David Rovnyak

Bucknell University

Paola Di Lello

Genentech

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

(Past Events)

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

(Past Events)

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 Events)

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

x

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✎ 2017-10-19

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