Project Workflow

Message boards : Number crunching : Project Workflow

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Profile Jack Shultz

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Message 632 - Posted: 17 Jun 2009, 23:04:56 UTC

Here I will present the big picture on how our workunit fit in.

Pick a library of compounds for screening
Pick a Protein Target

--> Docking the compounds to the Target

--> Identify the lowest energy of interaction between compound and Protein

--> pick the best 100 compounds

--> Derive structure file from results

--> format structure file for molecular dynamics

--> simulate with molecular dynamics multiple times until you produce a 10 nanosecond simulation
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Profile Tim Turner

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Message 633 - Posted: 18 Jun 2009, 1:28:07 UTC - in response to Message 632.  

it's like instruction on how to build a warp reactor and then going to warp with the deflector built-in their somewhere.

lol.. ty for the workflow guide chart...
this is how we go from point A to point F hopefully without uh, error....
Tim Turner
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Message boards : Number crunching : Project Workflow

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