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Computational Aspects - Biomolecular NMR (GRS)
Gordon-Merck Research Seminar

Computional Aspects of Metabolomic NMR

Dates

June 1-2, 2013

Location

Mount Snow
West Dover, VT

Organizers

Chair:
Steven L. Robinette

Meeting Description

The Gordon Research Seminar on Computational Aspects - Biomolecular NMR is a unique forum for graduate students, post-docs, and other scientists with comparable levels of experience and education to present and exchange new data and cutting edge ideas.

The focus of this meeting is to discuss new contributions in computational Nuclear Magnetic Resonance to the growing field of metabolomics and applications of computationally intensive metabolomic NMR in systems biology, microbiology, toxicology, genomics, and medicine. Topics of interest will include, but are not limited to: processing and statistical analysis of complex mixture NMR spectra, identification of biomarkers in spectra using techniques including database search and simulation, and monitoring metabolic pathways by isotope labeling and hyperpolarization, computational metabolic pathway analysis and kinetic modeling, and applications of these in NMR metabolomics.

Related Meeting

This GRS was held in conjunction with the "Computational Aspects - Biomolecular NMR" Gordon Research Conference (GRC). Refer to the associated GRC program page for more information.

Contributors

Meeting Program

SATURDAY
1:00 pm - 5:00 pmArrival and Check-in
3:30 pm - 3:45 pmIntroductory Comments by GRC Site Staff / Welcome by the GRS Conference Chair
3:45 pm - 4:30 pmThe Future of NMR in Metabolomics Research
Discussion Leaders: Silvia Mari (R4R - Research For Rent) and Ian Lewis (Princeton University)
3:45 pm - 4:15 pmDavid Wishart (University of Alberta)
4:15 pm - 4:30 pmDiscussion
4:30 pm - 6:00 pmPoster Session I
6:00 pmDinner
7:30 pm - 9:30 pmBiomedical applications of computational NMR
Discussion Leaders: David Wishart (University of Alberta) and Benjamin Blaise (Hospices Civils De Lyon)
7:30 pm - 7:50 pmHesam Dashti (NMRFAM-University of Wisconsin)
"Metabolomics Analyses of non-diabetic Women with Polycystic Ovary Syndrome"
7:50 pm - 8:00 pmDiscussion
8:00 pm - 8:20 pmBrigitte Fiege (University of Basel)
"Design of Entry Inhibitors against Human Noroviruses"
8:20 pm - 8:30 pmDiscussion
8:30 pm - 8:50 pmBrittany Lee-McMullen (University of Florida)
"Metabolic Profile of Mdx Mice using Global Metabolomics in Search of a Biomarker for DMD"
8:50 pm - 9:00 pmDiscussion
9:00 pm - 9:20 pmTimothy Ragan (National Institute for Medical Research, UK)
"An easy-to-use modular system for the generation and analysis of non-uniform sampling schedules for nD NMR"
9:20 pm - 9:30 pmDiscussion
SUNDAY
7:30 am - 8:30 amBreakfast
9:00 am - 11:00 amComputational methods in Metabolomic and Biomolecular NMR
Discussion Leader: John Markley (University of Wisconsin-Madison)
9:00 am - 9:20 amIan Lewis (Princeton University)
"Open-source computational tools for identifying metabolites in complex multidimensional NMR spectra"
9:20 am - 9:30 amDiscussion
9:30 am - 9:50 amBenjamin Blaise (Hospices Civils De Lyon)
"Connecting NMR spectra to metabolic biomarkers and networks"
9:50 am - 10:00 amDiscussion
10:00 am - 10:20 amCaroline Sands (Imperial College London)
"Statistical Total Correlation Spectroscopy Editing of 1H NMR Spectra of Biofluids: Application to Drug Metabolite Profile Identification and Enhanced Information Recovery"
10:20 am - 10:30 amDiscussion
10:30 am - 10:50 amLawrence Clos (NMRFAM)
"NMRbot and Newton Offer Improvements in the Automation of NMR Data Acquisition and Analysis"
10:50 am - 11:00 amDiscussion
11:00 am - 12:30 pmPoster Session II
Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pmLunch
1:30 pm - 2:30 pmComputational NMR in Structural Biology
Discussion Leader: Valerie Copie (Montana State University)
1:30 pm - 1:50 pmAlessandro Rizzo (NMRFAM)
"NMR structure of bacteriophage P22's telokin-like domain highlights limitations of cryo-EM reconstructions"
1:50 pm - 2:00 pmDiscussion
2:00 pm - 2:20 pmMatthew Fenwick (University of Connecticut)
"Recent Developments of the CONNJUR Software Suite"
2:20 pm - 2:30 pmDiscussion
2:30 pm - 3:00 pmEvaluation Period
Fill out GRS Evaluation Forms
3:00 pmGordon Research Seminar ends. For those attending the associated Gordon Research Conference, please check in at the GRC Office beginning at 4:00 pm.
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