Improving Binding Energy using Quantum Mechanics

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Improving Binding Energy using Quantum Mechanics
Michelle Di Fiore Melbourne, Australia July 6,
2007
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Proposed Research

• Using Quantum Mechanic methods in GAMESS and
  classical electrostatic methods in APBS, I will
  estimate the binding energy between proteins and
  ligands. To improve the binding energy, the
  orientation of the phenyl rings in the binding
  site will be changed by 30 degrees and new
  calculations will be made.

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Progress

• Set up user accounts at Monash University to
  connect to the internet and managed wireless
  internet for our laptops
• Registered our certificates to get resources on
  Nimrod
• Received a user account for Nimrod and learned
  how to run experiments on Nimrod/G and Nimrod/O
• Talked to Celine about the project and received
  files to use in a plan
• Adjusted to the weather and time difference
• Figured out transportation and explored the
  surroundings of South Yarra
• Picked up Saleh from the airport. The whole gang
  is together now!

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Next Week

• Use other resources other than rocks-52_at_sdsc.edu
  and get connected to globus.csse.monash.edu.au/job
  manager-pbs
• Start running the files Celine sent and learn
  more about GAMESS and APBS
• Learn how to run experiments on Nimrod/E and
  Nimrod/OI
• Skype with Kim to talk more about goals for the
  project

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Weekends in Melbourne
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Cheers Mate!