Software review: producing two dimensional diagrams of membrane proteins

E. coli LamB, presented using TMRPres2D. Not that the cytoplasmic/extracellular labels are incorrect, and should say extracellular/periplasmic.

I recently needed to make a simple, two dimensional figure of a beta-barrel membrane protein. I went hunting for programs that might take a sequence and/or structure and produce a pretty looking diagram to save me constructing everything by hand. Here are two I found and tried.

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FoldIt – Crowdsourcing to solve the protein folding problem

David Baker’s lab and friends, have recently released a new ‘experiment’ in protein folding called FoldIt. Essentially, individuals or teams can compete online to manually fold protein structures, guided by the internal energy function within the game (it very likely uses code from the impressive ab initio folding software Rosetta under the hood). The interface is designed as a game to make it accessible to everyone, not just experts in protein folding. While it’s pretty simplified compared with your average molecular structure editing software, I think designers of scientific software (often scientists themselves) should take note; a good clean interface can really assist getting a specific job done painlessly. I haven’t played enough with it yet, but I get the feeling that FoldIt could be a nice way to introduce some protein structure concepts to undergraduates too.

There were the usual complaints on Slashdot that FoldIt doesn’t have a Linux version. Well, I’m happy to report that it seems to run alright using Wine (on Ubuntu Hardy Heron). I couldn’t log in to try the competitive puzzles, but I suspect the server is just in the midst of a Slashdotting. I’ll try later.

FoldIt screenshot, running under Wine

From the FoldIt FAQ:

Can humans really help computers fold proteins?
We’re collecting data to find out if humans’ pattern-recognition and puzzle-solving abilities make them more efficient than existing computer programs at pattern-folding tasks. If this turns out to be true, we can then teach human strategies to computers and fold proteins faster than ever!

Not sure where I saw it, but I remember reading an argument that the future of crowdsourcing would be to not just blindly trust the whole crowd, but also identify experts in the crowd and weight their predictions more strongly. I’d say this is will be the case with ‘manual’ protein folding – just like some players become l33t at first-person-shooters (like my favorite, RTCW: Enemy Territory which depsite enjoying, I’m not so l33t at), and could beat any AI player that doesn’t cheat… some people will probably become pretty good at folding up proteins. Maybe FoldIt will identify them, and they can make their gaming skills useful, and teach their tricks to software to automate the process. Or maybe it will just remain a fun-ish puzzle game 🙂