North Jersey Section
American Chemical Society

NMR Spectroscopy Topical Group Meetings

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Mar 20, 2013 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group proudly presents its March meeting at the Fuji Japanese Sushi & Seafood on Wednesday, March 20, 2013[ register ]

Advanced Chemistry Development, Inc

This meeting is sponsored by Advanced Chemistry Development, Inc. (ACD/Labs)

Featured Speakers

Talk I

“ACD/Lab’s Spectrus NMR Workbook: A Toolkit for Pharma’s NMR Spectroscopist”

Dr. Janet Caceres-Cortes
Principal Scientist, DAS NMR, Bristol-Myers Squibb
Route 206 & Provinceline Road
Princeton, NJ 08543-4000

Talk II

“Current Developments at ACD/Labs in Tools to Assist the NMR Spectroscopist”

Patrick Wheeler
Product Manager – NMR, Advanced Chemistry Development, Inc.
8 King Street East, Suite 107
Toronto, ON Canada M5C 1B5

Program

    6:00 pm Dinner
    7:00 pm Seminar

Meeting Venue

Dinner cost: No charge, thanks to donation by ACD/Labs.

Register: Online below or via e-mail to Swapna Gurla at gvts@cabm.rutgers.edu.

Abstract for Talk I:

The potential role of metabolites in drug efficacy and safety underscores the importance of detecting and characterizing drug metabolites notwithstanding the often complex metabolic profiles and generation of numerous metabolites of varying concentrations from the drugs of interest. Thus, metabolite identification (ID) studies are an integral part of pre-clinical and clinical drug development activities and in many instances rely on Nuclear Magnetic Resonance (NMR) spectroscopy.

ACD/NMR Workbook provides an array of tools allowing processing of 1D and 2D data. It allows the NMR spectroscopist to perform structure elucidation and identify metabolite modification sites while recording their spectral assignments. A useful practice in metabolite ID is to compare the structural information attained through the analysis of chemical shifts, coupling constants, peak integrations and correlations for the isolated metabolite with those of the parent compound. This is not always a facile endeavor since the quality of the metabolite NMR spectra can be challenged by sensitivity, dynamic range, and matrix interferences. ACD/NMR Workbook has a number of features that facilitate this comparison. This presentation will highlight the new and enhanced features of Spectrus/NMR Workbook over ACD12/Workbook and its utility for metabolite ID and structure elucidation.

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2013-03-20

(Past Events)

Feb 20, 2013 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group proudly presents its February meeting at the Fuji Japanese Sushi & Seafood on Wednesday, February 20, 2013.

Featured Speaker

Dr. Nate Traaseth
Assistant Professor, Department of Chemistry, New York University

“Structural Studies of Small Multidrug Resistance Membrane Proteins by Oriented and Magic-Angle-Spinning Solid-State NMR Spectroscopy in Lipid Bilayers”

Register online here or via e-mail to Swapna Gurla at gvts@cabm.rutgers.edu.

Meeting Venue

Fuji Japanese Sushi & Seafood
1345 US Rt 1, North Brunswick, NJ 08902
Please note that Pathmark is no more.
Fuji is on US 1 Southbound.
[ Directions ]

6:00 pm Dinner
7:00 pm Seminar

Dinner cost: $15 ($5 for student, postdoc or retired). No charge for seminar only.

Abstract:

Multidrug resistance (MDR) is a pervasive clinical problem that reduces the effectiveness of treatment against bacterial infections, viral infections, and cancer. Efflux of drugs across the lipid bilayer by MDR membrane protein transporters is one way in which resistance is conferred to the host organism or cell. To derive a structure/function relationship for this class of proteins, our study uses the small multidrug resistance (SMR) family as a model system for deciphering the mechanism of transport with the long-term goal of decoding the evolutionary importance of the transporter family. We used solid-state NMR (SSNMR) spectroscopy to study the topology and structure of EmrE in liposomes (magic-angle-spinning or MAS) and magnetically aligned lipid bilayers (oriented SSNMR or O-SSNMR). The MAS experiments were used to map chemical shift perturbations upon drug binding while the O-SSNMR experiments revealed the change in helix orientation upon binding and transport. Together these complementary techniques showed that drug binding perturbs both the structure of EmrE as well as the helical orientations with respect to the lipid bilayer.

2013-02-20

(Past Events)

Jan 16, 2013 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group proudly presented its January meeting at the Fuji Japanese Sushi & Seafood on Wednesday, January 16, 2013.

Featured Speaker

Dr. Charalampos (Babis) Kalodimos
Professor, Department of Chemistry & Chemical Biology, Rutgers University, Piscataway NJ

“NMR of Large Proteins”

Meeting Venue

Fuji Japanese Sushi & Seafood
1345 US Rt 1, North Brunswick, NJ 08902
Please note that Pathmark is no more. Fuji is on US 1 Southbound.
(Directions: http://www.fujiseafoodbuffet.com/directions.php)

6:00 pm Dinner
7:00 pm Seminar

Dinner cost: $15 ($5 for student/postdoc/retired). No charge for seminar only.

Register online here or via e-mail to Swapna Gurla at gvts@cabm.rutgers.edu.

2013-01-16

(Past Events)

Nov 14, 2012 – NMR Topical Group Meeting

The North Jersey ACS NMR Topical Group proudly presented its November meeting at the Fuji Japanese Sushi & Seafood on Wednesday, November 14, 2012.

Featured Speaker

Dr. Roberto R. Gil
Research Professor, Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA

“Structural Analysis of Small Organic Molecules Assisted by Residual Dipolar Couplings”

Meeting Venue

Fuji Japanese Sushi & Seafood
1345 US Rt 1, North Brunswick, NJ 08902
Please note that Pathmark is no more. Fuji is on US 1 Southbound.
(Directions: http://www.fujiseafoodbuffet.com/directions.php)

6:00 pm Dinner
7:00 pm Seminar

Dinner cost: $15 ($5 for student/postdoc/retired). No charge for seminar only.

Registration is now closed.    If you need more information or have questions, please contact Charles Pathirana at Charles.pathirana@bms.com

Abstract

The 2D structure of most small molecules can be in principle straightforwardly determined by manual or automatic analysis of a set of experimental data that includes the molecular formula, a series of 1D and 2D NMR experiments providing through-bond connectivity (COSY, TOCSY, HSQC, HMBC and ADEQUATE/INADEQUATE based experiments), and chemical shift predictions.

This is the main concept embedded in automatic structure elucidation programs. Once the 2D structure is available, the determination of the relative spatial arrangement (configuration and preferred conformation) of all atoms in the molecule is a more challenging task that it is commonly addressed in NMR by using NOE and 3J coupling constants analysis, as well as recent developments on the application of DFT calculation of 13C chemical shifts.

However, it is difficult to assess how many samples are sitting on the laboratory’s refrigerators waiting for an independent methodology that could lift some of the ambiguities generated by the use of conventional NMR methods. The development of the application of Residual Dipolar Couplings (RDCs) to the configurational and conformational analysis of small molecules has matured enough in the recent years to perform this task in an almost straightforward way, without even the need of using NOE and 3J coupling analysis, as it will be presented here for the analysis of rigid and semi-rigid small molecules.

The application of RDCs to the analysis of flexible molecules is still a field of research with plenty of room for development and a generally accepted approach is not available yet.

2012-11-14

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