University of Georgia

NMRbox is a cloud-accessible computational platform populated with 150+ software packages for computation and analysis in biomolecular NMR. This workshop provides an introduction to NMRbox, with an emphasis on metabolomics, nonuniform sampling (NUS), and structure calculation.

December 5-6, 2018

University of Georgia
Complex Carbohydrate Research Center

Lunch will be provided.

If you do not have an NMRbox account, please register for one here
Once you receive your account credentials, please login to the NMRbox website and register to attend the workshop here (click the "Register" button on the "University of Georgia" tile).


Day I: Wednesday, December 5

11:00-11:10 AM Introduction to NMRbox Workshop [10m] 
Jeff Hoch, UConn Health

11:10-11:50 AM Introduction to NMRbox and Tour of Resources [40m] 
Jeff Hoch, UConn Health
PDF | Keynote

12:00-12:30 PM Lunch 

12:45-1:15 PM Introduction to Bayesian and Small Molecule Resources in NMRbox [30m] 
Hamid Eghbalnia, Wisconsin

1:15-1:45 PM Introduction to BMRB and Tour of Resources [30m] 
Pedro Romero, Wisconsin

1:45-2:20 AM Alatis [35m] 
Hesam Dashti, Wisconsin

2:20-2:55 PM Gissmo [35m] 
Hesam Dashti, Wisconsin

3:00-3:15 PM Break

3:15-3:50 PM Metabolomics techniques and tools [35m] 
Hamid Eghbalnia, Wisconsin

3:50-4:15 PM Bayesian Data analysis and interpretation [25m] 
Hamid Eghbalnia, Wisconsin

4:15-5:15 PM Hands-on exercises TBD [60m] 


Day II: Thursday, December 6

9:00-10:00 AM Intro to Signal Processing [60m]
Frank Delaglio, NIST 
PDF | PowerPoint

10:00-10:45 AM Overview of Spectral Reconstruction Methods [45m]
Jeff Hoch, UConn Health
PDF | Keynote

10:45-11:00 AM Break

11:00-11:35 PM Nonuniform Sampling: lecture [35m] 
Adam Schuyler, UConn Health [via zoom]
PDF | Keynote

11:35-12:00 PM Nonuniform Sampling: tutorial [25m] 
Jeff Hoch, UConn Health
software: nus-tool (HMS Poisson Gap, Qsched)

12:00-12:30 PM Lunch 

12:30-1:15 PM Processing NUS Data with NMRPipe [45m] 
Frank Delaglio, NIST
software: NMRPipe
(slides bundled with 9am presentation)

1:15-2:00 PM Hands-on Processing NUS Data [45m] 
Frank Delaglio, NIST and Jeff Hoch, UConn Health
software: NMRPipe, RNMRTK

2:00-3:00 PM NMR Structure Calculation Workflow: lecture [60m] 
Hesam Dashti, HMS-BWH or Irina Bezsonova, UConn Health

software: PINE and/or ABACUS

3:00-3:15 PM Break

3:15-4:00 PM NMR Structure Calculation Workflow: tutorial [105m]
Irina Bezsonova, UConn Health or Hesam Dashti, HMS-BWH
software: sparky, talos, pine, abacus, cyana, cns
topics: resonance assignment, structure calculation, water refinement
PDF | PowerPoint | tutorial

4:00-5:00 PM Independent Exercises [60m]