Extra scientific information on work units


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Profile Eduard Bentea

Joined: Nov 1 09
Posts: 2
ID: 20996
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Message 5498 - Posted 1 Nov 2009 16:24:10 UTC
Last modified: 1 Nov 2009 17:09:01 UTC

Hi, I am a fresh D@H volunteer!

I am currently running a work unit, but I am at a lost concerning the scientific background of it. For example, the work unit currently running is called 1ce5_78_mod0014trypsin... and a quick search on PDB revealed the protein/ligand involved in the 1ce5 complex, while a review of the message board revealed that mod0014 stands for a computational method which includes solvent simulation (hope I am correct). Also, while reading through this site I noticed a D@H project on Trypsin which is used to test the efficiency of the computational method as opposed to the real x-ray crystallographic structure, by starting the ligand 5A away of the "real" docking site (again I hope I am correct). However I am confused whether this is actually the goal of the work unit I am running.

That is why I was wondering if basic and advanced information exist for each work unit. For example, basic information: ligand name, protein name, initial conditions (relative position of ligand with respect to the protein; use of solvent; solvent name; etc.), expected vs. end-simulation results. Advanced information: the purpose of simulating the complex (i.e. testing of a new computation method; testing of a new class of inhibitors; etc.), scientific context of the simulation (which specific disease is targeted, eventually with recent review links highlighting the importance of the enzyme in that specific disease). On my introduction to the D@H world, I thought these information would be available with a simple click on the work unit name.

As I have just entered the world of CPU sharing, I am not aware if such information is usually available to the public, or if it is undisclosed. However, I feel that this would greatly enhance the D@H experience, because you could have a real feel on what your exact contribution is (in the context of bigger projects).

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Profile robertmiles

Joined: Apr 16 09
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Message 5535 - Posted 23 Nov 2009 9:49:01 UTC - in response to Message ID 5498 .

It would probably be more useful to add a page to the web site offering this information, so that it does not increase the size of the workunits enough to make those with slow internet connections decide to quit participating. No objection to including a list of links to relevant web pages inside the workunit, though.

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Profile Trilce Estrada
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Joined: Sep 19 06
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Message 5558 - Posted 30 Nov 2009 16:30:25 UTC

Very good suggestion indeed. We will do something about it as soon as we have some time. Thank you!!

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Aegis Maelstrom

Joined: Feb 19 09
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Message 5711 - Posted 3 Feb 2010 10:59:07 UTC

Hi there, very nice ideas! I second you here as I am personally interested in such a knowledge about a current state of the project.

Ms. Estrada: have you possibly achieved some progress in delivering a beforementioned service? I know it's not that easy but it would be a great feature.

Best regards and happy crunching,
a.m.

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Message boards : Docking@Home Science : Extra scientific information on work units

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