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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
Examining the outputs of the WCG Agent, I've noticed that it tends to generate its maximum values for the Rosetta, Environment and Pair fields very early on in a run. Usually within the first 2% of the process run, the max and min outputs have been set and everything else falls in between.
Just curious as to why this is - does the agent try the most (un)likely protein folds first, then examine other possibilities afterwards? |
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Former Member
Cruncher Joined: May 22, 2018 Post Count: 0 Status: Offline |
I am just guessing here, but normally (hopefully) the folds predicted should be very similar, so the maximum values might even be generated during the very first fold prediction. Just the same, there may be a tremendous change in the predicted shape as the Work Unit moves through its assigned range, resulting in a sudden slowdown or speedup. And a radical shape change might change the maximum values.
Just my opinion, mycrofth |
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Viktors
Former World Community Grid Tech Joined: Sep 20, 2004 Post Count: 653 Status: Offline Project Badges:
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The Rosetta program goes through a complete folding process every few minutes (usually). Thus, the values are often not far off from the final result. However, this is repeated thousands of times for each gene using slightly different perturbations so that the researchers can be pretty sure about the correct final fold for that particular protein. About 10,000 such folds are performed for each gene (not all in one work unit) so that a statistical map can be developed which shows the most likely way the protein will fold.
You can think of this kind of like throwing darts. Lets say the dart throwers know where they are aiming, but you, the observing scientist, doesn't. The scientist will assume the center of the target was in the middle of a region where the most dart holes lie. If however, there are several clearly distinct bunches of holes, then more investigation is needed (more steps in their research). |
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