New docking model

Message boards : Docking@Home Science : New docking model

Author	Message
Michela Forum moderator Project administrator Project developer Project tester Project scientist Joined: Sep 13 06 Posts: 163 ID: 10 Credit: 97,083 RAC: 0	Message 4883 - Posted 13 Mar 2009 22:41:02 UTC
	Dear D@H Volunteers, We are ready to submit new docking simulations with a new computation model (i.e., algorithm for the simulation of the docking process). This time we have improved the way we represent the effect of the solvent in the docking process. We know that ligands and proteins interact immersed in a solvent (water) and the solvent can affect the docking process. This new model should be more accurate because the solvent representation and its effect on the docking process are more accurately represented. Unfortunately the model is also more time demanding. So for example, given a job comprising a protein and a ligand, in preliminary tests 40 docking attempts take approximately: - 2.3 to 2.6 hrs - GenuineIntel Intel(R) Core 2 Extreme CPU Q6800 @ 2.93GHz - 3.0 to 3.5 hrs - GenuineIntel Intel(R) Core 2 CPU 6600 @ 2.40GHz - 7.0 to 7.2 hrs - GenuineIntel Intel(R) Pentium 4 CPU @ 3.00GHz We tested the model extensively in the past two weeks but, as usual, testing is never enough. Please help us to tune the new model and address any issue. The distribution will start next week. Thanks, Michela ____________ If you are interested in working on Docking@Home in a great group at UDel, contact me at 'taufer at acm dot org'!
	ID: 4883 \| Rating: 0 \| rate: /

Saenger Volunteer tester Joined: Sep 13 06 Posts: 125 ID: 79 Credit: 411,959 RAC: 0	Message 4884 - Posted 13 Mar 2009 23:32:42 UTC
	How will we recognise them?
	ID: 4884 \| Rating: 0 \| rate: /

Michela Forum moderator Project administrator Project developer Project tester Project scientist Joined: Sep 13 06 Posts: 163 ID: 10 Credit: 97,083 RAC: 0	Message 4886 - Posted 14 Mar 2009 1:44:57 UTC - in response to Message ID 4884 .
	How will we recognise them? The jobs will have the tag "mod0014" in the name. We will also post further news before to start distributing. Michela ____________ If you are interested in working on Docking@Home in a great group at UDel, contact me at 'taufer at acm dot org'!
	ID: 4886 \| Rating: 0 \| rate: /

Message boards : Docking@Home Science : New docking model

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