Shake-and-Bake & The Center for Computational Research
5/2/99
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Table of Contents
Shake-and-Bake & The Center for Computational Research
Mission of CCR
History of CCR
Major Initial Focus of CCR: Computational Science
Diverse User Community
Major Projects
High-Performance Computing
Overview
Status Report: Equipment
Layout: 9 Norton Hall
Status Report: Personnel
Management
Status Report: EOT - pt. 1
Status Report: EOT - pt. 2
PITAC Report
X-Ray Crystallography
A Crystal Structure
X-Ray Data & Molecular Structure
The Phase Problem
Data Structures
Shake-and-Bake
Direct Methods
Conventional Direct Methods
Shake-and-Bake Method: Dual-Space Refinement
Useful Relationships for Multiple Trial Phasing
Phasing and Structure Size
Structure of SnB
SnB Parameters (Atomic Res.)
ToxII: SnB Histogram
Tox II: Trace of SnB Solution
ToxII: Quality of Solution
Vancomycin
Vancomycin Crystal
Vancomycin Crystal Structure Views
Some Successful Protein Applications of Shake-and-Bake
Se-Met Problems
Some Successful SeMet Applications of Shake-and-Bake
SnB 2.0: Timings
Computing Platforms
SnB v2.0: Why a New Version?
SnB Structure Diagram
General Information Screen
Online Help Screen
Dynamic Histogram Display
SnB Web Site
SnB and Globus - I
SnB and Globus - II
SnB Credits: R. 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/