Chemistry Collaboration Using Computers

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Chemistry Collaboration Using Computers

• From Grids to Student Projects
• Dr Karl Harrison
• Department of Chemistry
• Oxford University

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Chemistry Collaboration Using Computers

• Computer Collaboration
• Grid Computing
• Computational Chemistry
• Anthrax
• Student Collaboration
• Web group projects

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Introduction

• Grid of Supercomputers
• UK e-Science Project, CERN
• IBMs Globus (www.globus.org)
• Grid of Desktop Computers
• SETI
• Climateprediction
• Screensaver Lifesaver

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CERN

• Computing net promises vast power (BBC) Sept
  2003
• Grid technology is to link up supercomputers
  around the world over the internet to create a
  new generation of enormously powerful machines.

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SETI_at_home

• Search for Extraterrestrial Intelligence
• program that downloads and analyzes radio
  telescope data

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climateprediction

• Run a unique version of the Met Office's climate
  model, simulating several decades of global
  climate at a time.
• 12 weeks for each calculation
• Sept 2003

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Computational Chemistry

• Screensaver Lifesaver Project
• The National Foundation for Cancer Research
  Centre
• Computational Drug Design at the University of
  Oxford
• United Devices members
• In-silico screening for anti-cancer drugs and
  inhibitors of agents which pose bioterror threats

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Growth of the Project
Smallpox Jan 2003

• Project launched April 2001
• Now 2,433,000 computers
• 1,090,000 members

Anthrax Jan 2002
THINK
LigandFit
Cancer Project Apr 2001
Computers
Members
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Screensaver

• CDD at Oxford sends molecules and protein targets
  to UD.com
• UD.com Global MetaProcessor Grid sends tasks to
  members
• Screensaver processes the tasks and returns the
  results to central UD.com server
• Computers are typically idle 90 of the time.

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Grid Computing

• 276,107 years of CPU time
• gt300,000 computers returning hits daily
• 60-100 TFlop Computer

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Top500.org
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LigandFit - Accelrys

• active site finding
• flexible docking
• scoring capabilities
• Allowing evaluation of compounds against a
  receptor site.

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Anthrax
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Anthrax PA Heptamer
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Anthrax PA Heptamer
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Anthrax Results

• Four Weeks
• 376, 064 molecules as hits from the 3.5 billion
  screened.
• Handed to US Government March 2002

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Grid.org / UD.com

• Project Support
• Cancer - NFCR, Intel, Microsoft
• Smallpox - IBM, USAMRIID, Accelrys, Evotec OAI
• University of Oxford CDD
• www.chem.ox.ac.uk/curecancer.html

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Student Collaboration

• Tim Berners-Lee
• The dream behind the Web is of a common
  information space in which we communicate by
  sharing information.

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Sharing Information

• Web group projects
• TELRI (TLTP Phase 3 Project)
• Third Year Project

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Summary

• Collaboration using Grid computing can build
  amazingly powerful computer systems
• Students collaboration can build valuable
  information resource networks