Shake-and-Bake & The Center for Computational Research
3/24/99
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Table of Contents
Shake-and-Bake and the Center for Computational Research
Highlights of CCR
Status Report
History of CCR
Mission of CCR
Computational Science
Diverse User Community
Major Projects
Notes
Management
Layout: 9 Norton Hall
High-Performance Computing
X-Ray Crystallography
Photograph of Crystal
A Crystal Structure
The Diffraction Pattern
X-Ray Data & ^KMolecular Structure
The Phase Problem
Data Structures
Shake-and-Bake
Direct Methods
Conventional Direct Methods
Direct Methods of Structure Determination
Useful Relationships for Multiple Trial Phasing
Phasing and Structure Size
Structure of SnB
SnB Parameters
ToxII: SnB Histogram
Tox II: Trace of SnB Solution
ToxII: Quality of Solution^K(courtesy of S. Ealick)
Vancomycin
Vancomycin Crystal^K(courtesy of P. Loll)
Vancomycin Crystal Structure Views^K(courtesy of P.Loll & P. Axelsen)
Some Successful Protein Applications^Kof Shake-and-Bake
Se-Met Problems
Some Successful SeMet Applications^Kof Shake-and-Bake
SnB 2.0: Timings^K(SGI R10000 Workstation)
Computing Platforms
SnB v2.0: Why a New Version?
SnB Structure Diagram
PPT Slide
PPT Slide
PPT Slide
PPT Slide
SnB and Globus (ANL/USC)
PPT Slide
SnB Credits:^KR. Miller & C.M. Weeks
Contact Information
Author:
Russ Miller
Email:
miller@cse.buffalo.edu
Home Page:
http://www.cse.buffalo.edu/pub/WWW/faculty/miller/