An Introduction to Shake-and-Bake
Outline of Talk
Phasing and Structure Size
The Drug Design Process
X-Ray Crystallography
Photograph of Crystal
A Crystal Structure
The Diffraction Pattern
The Basic Relationship
The Phase Problem
Data Structures
Structure Invariants
Direct Methods
Phase Refinement
Conventional Direct Methods
Conventional Direct Methods and Shake-and-Bake
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Structure of SnB
SnB Parameters
Ph8755: SnB Histogram
PH8755: Trace of SnB Solution
ToxII: SnB Histogram
Tox II: Trace of SnB Solution
ToxII: Quality of Solution
Some Successful Protein Applications
SnB 2.0: Rationale
Protein Test Data
Parameter Optimization: Peaks
Parameter Optimization: Cycles
Parameter Optimization: Phase Refinement Method
Parameter Optimization: Triplets
The SnB Web Site
SnB v2.0 Interface
VRML Visualization
SnB 2.0: Timings
Computing Platforms
Current Research
Computer Science Projects
Conclusion
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Email: miller@cs.buffalo.edu
Home Page: http://www.cs.buffalo.edu/pub/WWW/faculty/miller/