Binding Energy and Mechanisms of Conjugated Enediynes with a Ruthenium complex

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Lynn Tai Prime 2007 Monash University- Melbourne,
Australia July 1, 2008
Binding Energy and Mechanisms of Conjugated
Enediynes with a Ruthenium complex
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Proposed Research

• Through the use of GAMESS and Kaplan I will
  research the binding energies between conjugated
  enediynes and ruthenium complexes to form
  aromatic rings. I will then change the binding
  sites as well as the number of binding sites to
  see which intermediate is most stable resulting
  in a projected mechanism.

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Progress so Far

• Ran test Gamess jobs on Nimrod using plan file
  that Celine sent me and looked at the output on
  MacMolPlt
• Downloaded and familiarized myself with using
  MacMolPlt
• Started learning and understanding Basis sets by
  looking at different Gamess outputs from
  different sets as well as further reading.
• Attempted to download PCModel but realised the
  GUI is not compatible
• Answered set questions/definitions sent by Kim on
  Gamess tutorial/ main project points.

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Progress Cont..

• Researched computational chemistry methods and
  background in order to answer the questions set.
• Learned and tried to understand Gamess output
  information through an annotated version.
• Ran Optimize jobs on Nimrod for molecules sent by
  Kim
• Fixed problems with ssh key on Rocks cluster so
  now running Gamess on two clusters.

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Goals for Next Two Weeks

• To fix problems with Optimize runs of molecules
  sent by Kim
• Then extract and analyse relevant output data
• Figure out which basis set is most effective for
  enediynes and metal complex in my project
• Write a script for working out formal charges
• Learn how to used Kepler with Gamess
• Begin running Gamess for my project?
• Visit the penguins on Phillip Island!

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Photos!
Having Yum Cha with Tom and Maria
Visiting Captain Cooks Cottage
Watching the footy game. See the Bombers fly up!
UP!
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Melbourne Zoo and the Great Ocean Road!