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Data Analysis and Computational Methods

The Rienstra group Is Actively Investigating ways to streamline SSNMR including everything from Data Collection through Protein structure determination. Here's what we're Thinking:

  • Automation of SSNMR Experiments (Collaboration with Agilent Technologies)
  • Automation of Spectral Assignments (Collaborations with Martin Billeter and Hunter Moseley)
    • Moseley et. al. JBNMR 2010
        • 84.1% of backbone chemical shifts (N, CO, CA, and CB) assigned automatically using a modified AutoAssign algorithm!
  • Integration of Chemical Shift Assignments with Structure Determination (Collaboration with David Baker)
  • Produce better homology models using SSNMR data
  • Choosing the best homology models using SSNMR data sets as a "sieve."


Check back soon as we add more about our progress in these endeavors.