Molecular Structure Determination via SnB

Russ Miller

Individual slides listed below:

  1. Molecular Structure Determination via SnB
  2. Outline of Talk
  3. A Crystal Structure
  4. X-Ray Crystallography
  5. Diffractometer
  6. The Diffraction Pattern
  7. X-Ray Data & Molecular Structure
  8. The Phase Problem
  9. Data Structures
  10. Direct Methods
  11. Structure Invariants
  12. Conventional Direct Methods
  13. Shake-and-Bake
  14. The Minimal Function
  15. Shake-and-Bake
  16. Shake-and-Bake
  17. SnB: Random Start
  18. SnB: Final Structure
  19. Structure of SnB
  20. Shake-and-Bake
  21. SnB Parameters
  22. Ph8755: SnB Histogram
  23. Ph8755: Trace of SnB Solution
  24. ToxII: SnB Histogram
  25. Tox II: Trace of SnB Solution
  26. Some SnB Solutions
  27. Some SnB Applications
  28. Visualization in SnB (Ph8755) Geomview: Geometry Center, U. Minn.
  29. An Interesting I4 Structure
  30. Extending Resolution: the I4 Structure
  31. Factors Determining Success Rate
  32. Computing Platforms
  33. SnB 2.0: Rationale
  34. SnB 2.0: Varying Cycles
  35. SnB 2.0: Varying Peaks
  36. SnB 2.0: Refinement
  37. SnB 2.0: Timings (SGI R10000 Workstation)
  38. Summary
  39. PP Presentation



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Russ Miller (miller@cs.buffalo.edu)