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| 14:05.26 | kblin | kicks his heels |
| 14:05.34 | kblin | booooring |
| 14:05.53 | kblin | unfortunately we don't seem to have the multi-core license of the program |
| 14:08.56 | mlankhorst | They still do per-core licenses? o,o |
| 14:10.25 | kblin | seems so |
| 14:10.35 | kblin | well, per processor |
| 14:11.08 | kblin | so if I had a 4 processor license, I could either run a quadcore or a 4 single-core cluster |
| 14:11.47 | kblin | or any other combination giving 4 processors |
| 14:15.24 | mlankhorst | :/ |
| 14:16.32 | kblin | but there's no decent free (not even as in beer) molecular modelling software that does all the steps I need |
| 14:21.00 | brlcad | kblin: what are those steps? |
| 14:23.02 | kblin | I need to build ligands, clean up the ligands and receptor, perform a docking simulation for this, do local mutations of the receptor and repeat the docking |
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| 14:28.37 | brlcad | kblin: what's your end result? a video/visualization of the dockings? figuring out the actual docking for comparing against mutated? |
| 14:30.10 | brlcad | unfortunately I left my notebook at home, it has a few free (as in beer) software links that came up during molecular modeling bof at siggraph this year |
| 14:30.57 | thebolt | hi all |
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| 14:39.12 | kblin | brlcad: I've got two very similar proteins that use two very similar substrates, but won't accept each other's substrate |
| 14:39.20 | kblin | I'm trying to figure out why |
| 14:41.02 | brlcad | kblin: ah okay, a little more in-depth |
| 14:41.57 | brlcad | if it was 'only' visualization or geometric, there were a handful of possibilities -- but not towards that sort of goal |
| 14:42.22 | mlankhorst | kblin: Won't that take forever? |
| 14:43.09 | brlcad | shouldn't |
| 14:43.21 | brlcad | not for two specific proteins at least |
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| 14:44.54 | kblin | mlankhorst: it takes about 30 minutes to dock 20 ligands I'm currently looking at with the algorithm I'm currently using |
| 14:45.06 | kblin | per protein |
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