Designing Drugs by Shaking and Baking Atoms
Outline of Talk
The Drug Design Process
X-Ray Crystallography
Photograph of Crystal
A Crystal Structure
Diffractometer
The Diffraction Pattern
X-Ray Data & Molecular Structure
The Phase Problem
Data Structures
Structure Invariants
Direct Methods
Conventional Direct Methods
Shake-and-Bake
Phasing and Structure Size
PPT Slide
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
Vancomycin
Vancomycin Crystal (courtesy of P. Loll)
Vancomycin Crystal Structure Views (courtesy of P.Loll & P. Axelsen)
Se-Met Problems
Se-Met Example (courtesy of P.L. Howell)
SnB 2.0: Rationale
SnB v2.0 Interface
SnB 2.0: Timings (SGI R10000 Workstation)
Computing Platforms (SnB v1.5)
Current Research
Conclusion
Email: miller@cs.buffalo.edu
Home Page: http://www.cs.buffalo.edu/