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21 Nov 2008
 
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Boardwalk :: Forum List Variational Monte Carlo
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Aproximate Reaction Intermediate
Date: 2007/12/16 22:30 By: jackygrahamez Status: Moderator  
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graphgraph
I wonder if I'm in the right place. I've never done Quantum Monte Carlo. I'm embarased to ask these questions, but you got to learn somehow.

My distributed computing project is developing methods to identify catalytic interactions. I've hypothesized that simulating the interactions of proteins and reaction intermediates will make it possible to identify previously uncharacterized catalytic interactions based purely on structural data. I don't know if I have an errant premis, but some researchers tell me my best bet in identifying reaction intermediates is through QMC.

So if you have ideas on how I can make predictions on reaction intermediates based on the structures of both substrate and product, I'm all ears.

You can further understand the purpose by checking out my project

http://hydrogenathome.org

Happy Holidays!

Jack
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Aproximate Reaction Intermediate
jackygrahamez 2007/12/16 22:30
Boardwalk :: Forum List Variational Monte Carlo
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