NMRbox Workshop The Scripps Research Institute 2017 National

NMRbox Workshop The Scripps Research Institute 2017 National Center for Biomolecular NMR Data Processing and Analysis A NIH/NIGMS Biomedical Technology Research Resource 2017 NMRbox Workshop@Scripps[1]

Acknowledgements TSRI • Professor Jane Dyson • Cristina Mora • Dr. Gerard Kroon NIH/NIGMS P 41 GM 111135 UCHC • Gerard Weatherby • Mosrur Chowdhruy • Michael Wilson • Jenifer Gilman • Oksana Gorbatyuk 2017 NMRbox Workshop@Scripps[2]

What is NMRbox? NMRbox is a data processing environment for bio-NMR • Pre-configured with hundreds of software packages • Tools to facilitate inter-operation, workflow management and annotation • A Platform-as-a-Service (Paa. S) running on a dedicated highperformance “cloud” • High-availability, high-performance, highly secure storage resource • A persistent archive of older software versions 2017 NMRbox Workshop@Scripps[3]

Center for Biomolecular NMR Data Processing and Analysis The mission of the Center is to • Simplify the development, discovery, maintenance, and use of bio-NMR software • Facilitate optimal and reproducible workflows • Provide access to advanced training and computational resources • Serve as a test bed for applying emerging computing technologies to bio-NMR • Foster reproducibility of bio-NMR analyses 2017 NMRbox Workshop@Scripps[4]

National Center for Biomolecular NMR Data Processing and Analysis An NIH/NIGMS Biomedical Technology Research Resource UConn Michael Gryk Mark Maciejewski Adam Schuyler Ion Moraru Eldon Ulrich Miron Livny Hamid Eghbalnia Pedro Romero Wisconsin NIST/UMD Frank Delaglio 2017 NMRbox Workshop@Scripps[5] Jenifer Gilman Andrew Zehner Gerard Weatherby

Workshop goals • Introduction to NMRbox • Using NMRbox • Processing NUS data using non-Fourier methods • Suggestions for additions/extensions/improvements • Solicit collaborative projects (Driving Biological Projects or Collaboration & Service projects) 2017 NMRbox Workshop@Scripps[6]

Today’s schedule (aspirational) [9 -9: 15] Intro to NMRbox workshop [9: 15 -10] Intro to NMRbox VM; Adam Schuyler [10 -10: 15] Break [10: 15 -11: 00] Intro to spectral reconstruction methods; Jeff Hoch [11: 00 -12] RNMRTK & reconstruction of NUS data (I); Mark Maciejewski [lunch 12 -1] [1: 00 -2: 00] Fundamentals of nonuniform sampling; Adam Schuyler [2: 00 -3: 00] Spectral reconstructions of NUS data (II); Mark Maciejewski [3: 00 -3: 15] Break [3: 15 -5] Self-Directed NUS Processing; NMRbox Staff 2017 NMRbox Workshop@Scripps[7]