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Folding@Home Reports Success

msheppard writes "This Article describes how the folding@home distributed computing project is reporting that they used the data processed on client machines to "predict the folding rate and trajectory of the average molecule." Too bad Seti@Home hasn't had a hit yet."

65 of 325 comments (clear)

  1. Oh, *that* kind of folding. by Anonymous Coward · · Score: 4, Funny

    Did anyone else think this was yet another article about @Home going bankrupt?

  2. I fold at home by Anonymous Coward · · Score: 3, Funny

    I make all sorts of neat origami... Frogs, swans, flowers, all very lovely! I can also make some kick ass paper airplanes.

    1. Re:I fold at home by L.+VeGas · · Score: 4, Funny

      I tried to fold a molecule once, but I wasn't even able to fold a piece of paper eight times.

    2. Re:I fold at home by Webmoth · · Score: 3, Interesting

      Go check out Yamaha Papercraft for some neat origami, including a few motorcycles.

      --
      Give me my freedom, and I'll take care of my own security, thank you.
  3. Folding @ Home page is by wherley · · Score: 4, Informative
  4. Links of course by DeadBugs · · Score: 5, Informative

    MSNBC Article.

    Folding@Home Home

    For the real info though check out the Forums

    Token link to how my team is doing.

    PRIME1

    --
    http://www.kubuntu.org/
  5. Protein!!!! by The+Spelling+Nazi · · Score: 5, Funny
    "predict the folding rate and trajectory of the average molecule"

    That's average protein molecule, you insensitive clod!

    1. Re:Protein!!!! by Dutchmaan · · Score: 3, Funny

      No no no..

      Average molecules come in plain white bags with black stencil lettering "Molecules"

      They're located in the science section of your local grocery store.

    2. Re:Protein!!!! by Bob+McCown · · Score: 4, Funny

      Is that an unladen molecule?

    3. Re:Protein!!!! by Alranor · · Score: 4, Funny

      And is it African or European??

  6. Its just a shame by dan+dan+the+dna+man · · Score: 4, Interesting

    that the sister project genome@home was so monumentally badly mismanaged that it effectively merged with folding@home a distinct project. I lost complete faith in the Pande group at that point along with a lot of other genome crunchers and switched all my CPU's back to SETI...

    --
    I don't read your sig, why do you read mine?
    1. Re:Its just a shame by mfos.org · · Score: 3, Insightful

      Try the Distributed folding project I like them because they have cooler client for linux

    2. Re:Its just a shame by Vijay+Pande · · Score: 4, Interesting

      sorry to hear you say that. Our emphasis has always been on the science (hence we have important results whereas the other "science" d.c. projects don't). What I would say to you is the results speak for themselves.

    3. Re:Its just a shame by Vijay+Pande · · Score: 3, Interesting

      Implicit solvation is a good question and deserves a long discourse. The bottom line in my mind is that while it's a pretty harsh approximation, it's still not too bad. Actually, our work shows that. However, we are moving to explicit solvation anyway to compare for sure.

      I'm not sure how predictive the Nussinov work was considering the methodology.

      Finally, I agree that we need to mine the trajectories more. We're doing that, but perhaps more importantly, we will release the data for others to mine too!

      V

  7. Other uses for Distributed Computing by ksplatter · · Score: 5, Funny

    Maybe next we can use our screensavers to do something cool like search the web for potential stories to post on slashdot.

    1. Re:Other uses for Distributed Computing by Suppafly · · Score: 4, Interesting

      I'm surprised google hasn't come out with a spider at home client which goes out and searches the web caching sites as it goes. Sure distributed computing could help their venture and who doesn't love google?

    2. Re:Other uses for Distributed Computing by Atlantix · · Score: 5, Funny

      Who doesn't love google? Apparently some guy over at SearchKing!

      --A2K

  8. well... by gray+code · · Score: 5, Funny

    Too bad Seti@Home hasn't had a hit yet.

    Well, here's the thing: "we know molecules exist..."

    1. Re:well... by meteau · · Score: 5, Funny

      How do YOUUUU know? I can't see a molecule. It's just another one of those things like "germs" or "atoms" that the man keeps claiming are there. It's all about the health industry and their "oh you're sick with an 'infection' so here is some 'anti-biotics' to kill the big bad invisible 'germs'...whatever...

      --
      -- "You used your dictaphone to post, didn't you?"
  9. dfold too! by nevershower · · Score: 5, Informative

    If you like F@H, check out Distributed Folding.

    --
    Look, ma! I'm a karma whore
    1. Re:dfold too! by hplasm · · Score: 4, Funny

      Never mind the folding, why is there no Ironing@Home to do it for me?

      --
      ...and he grinned, like a fox eating shit out of a wire brush.
  10. They could work on the screensaver version by jeblucas · · Score: 5, Insightful
    It's not exactly overwhelming. They have alpha-trace, ball and stick, wireframe, and most interesting (I guess) is space filled. This big blob rotates about once every second, and these two static images sit at the bottom "provided by COSM" and a bad "Folding@home" graphic. They look ugly. Plus I'm not too anxious to let the static images sit on my LCD screen overnight. (Please don't respond with a torrent of "u ID10T, u w0n7 hur7 ur scrn!!!!" --Call it voodoo.)

    SETI@home has much nicer graphics, albeit, a much dumber purpose. I'll stick with folding@home, but I wish they would pretty the damn thing up a little--at least on the Mac OS X platform.

    --
    blarg.
    1. Re:They could work on the screensaver version by Vijay+Pande · · Score: 3, Interesting

      in the latest clients, you can turn off the logos if you like. We've been pretty responsive to people's feature requests like that.

  11. So many to choose from! by TheGreenGoogler · · Score: 4, Interesting

    I hadn't realized how many distributed (grid) computing programs were out there... Check out Google Directory's list of links to distributed computing pages/projects here... Distributed Chess sounds very interesting!

    1. Re:So many to choose from! by De+Lemming · · Score: 5, Interesting

      You can find even more projects here. And they're ordered in categories, including science, mathematics, puzzles and even art (I really like the Electric Sheep Project).

      Bottomquark has reviewed a number of projects.

      And here is a community site of people participating in such projects.

    2. Re:So many to choose from! by whereiswaldo · · Score: 3, Interesting

      I almost signed up for a distributed computing project until I read the terms very carefully.

      What bothered me is they weren't responsible for damage to your computer, your data, they wouldn't guarantee the non-existence of virii, and they wouldn't tell you what kinds of things were being computed on your computer (it was processing power as a service - you'd get paid a measly amount to let them use your computer).

      How was I to know they wouldn't be using MY computer to do things I'd consider unethical or illegal?

      Whatever service you join, be SURE to read the fine print carefully beforehand.

    3. Re:So many to choose from! by das_cookie · · Score: 3, Interesting

      How about United Devices? They have a project that's helping find a cancer cure. Plus, they have a really cool screen saver of a model of the current protein you're working on floating around your screen.

      --

      You! Yes, YOU! Out of the gene pool!

    4. Re:So many to choose from! by overunderunderdone · · Score: 3, Insightful

      ... and even art

      I'm really suprised that none of the special-effects CG companies are using this. This kind of grid computing is great for rendering. I could see Pixar doing a really slick screen-saver & maybe letting you see the frames you rendered as a "reward" (maybe not all of them - don't want to give away too much of the movie to a geek with a super powerful computer). It would get their rendering done for free and would be a great promo for the movie. Who wouldn't go to see a movie they helped produce? More than once - " Here comes the frame I rendered... There! Did you see it? Just when Nemo swims up to that shark?... I did that!"

  12. Try this instead by mfos.org · · Score: 4, Funny

    Sorry, brain no workie this morning.

    go here instead

  13. Article is incorrect... by motardo · · Score: 5, Interesting

    in saying that it's the first distributed computing success. Look at the success of the distributed.net project, they just recently cracked rc5-64, and have cracked several other ciphers before.

  14. Good CS, bad chemistry by the+gnat · · Score: 5, Interesting

    Okay, it's nice to see that distributed computing is finally becoming a useful tool. Nonetheless, I don't think there's anything particularly impressive about the biological results. The proteins they're folding are so small that most factors that affect the folding and conformation of the vast majority of proteins simply don't exist. When someone accurately predicts the structure of a normal globular protein at atomic resolution, I'll be impressed. When they can predict the structure of the F1F0 ATPase, then we can throw out crystallography- but it's not going to happen. (Ignoring for the moment that crystallography has it's own issues. . . at least it can show active sites and quaternary structure)

    Don't get me wrong, the geek half of me thinks that what they're doing is very cool (and far more interesting/useful than Seti@Home). But I don't think it's very relevant to biology, and I doubt it'll ever replace traditional methods. Computers have almost unlimited potential as an aid to experimental structural biology, but in silico protein folding is still a pipe dream and a hand-waving exercise. The theory is really cool, the practical applications are nearly zero.

    (Disclaimer: I don't have a PhD so I'm not very qualified in this field, but I do have a BS in biology and a fair amount of experience in programming and some knowledge of molecular simulation.)

    1. Re:Good CS, bad chemistry by the+gnat · · Score: 3, Interesting

      They also have some prior knowledge of the tertiary structure of the protein they're simulating, by the way. So, all they've proved is that they can simulate the folding of a small protein and get results close to what experiment shows. This is a long way off from "we can predict the structure of proteins."

      Besides, it tells you nothing about enzymatic activity, interaction with other proteins, interaction with small molecules and ions. . . these are not easily simulated, and certainly aren't covered by their current method. The software they're actually using is fairly standard (I don't mean this in a bad way), and isn't really the type of thing that would be useful for, say, docking experiments.

      Frankly, I find David Baker's work at the U of Wasington to be far more impressive from the perspective of biology. (But still not good enough to replace Xray and NMR methods anytime before I retire.) He's not doing distributed computing though, so I guess it doesn't rise to Slashdot levels of sexiness.

    2. Re:Good CS, bad chemistry by k98sven · · Score: 4, Informative

      When they can predict the structure of the F1F0 ATPase, then we can throw out crystallography- but it's not going to happen.
      (Ignoring for the moment that crystallography has it's own issues. . . at least it can show active sites and quaternary structure)


      Well, for the first, we can't throw out crystallography even then. When you're doing a computer calculation, you are in the realm of theory. (even if you have arbitrary accuracy).

      You will still need to do experimental verifications now and then.

      At the moment, about 2/3 of known protein structures have been mapped through X-ray crystallography. At best the resolutions are about 1.8 Å, which is pretty good. So you can see quite a bit more than quaternary structure!

      The other third is done with NMR spectroscopy,
      usually with some powerful computing help to figure it out.

      And then there are a pitiful few,
      done with computers and experimental data.
      These structures also have the poorest accuracy.

      Note that computers will never, ever be able to figure out a protein structre ab initio. (i.e. without any info except the sequence)
      Do the math, say you have 100 amino acids, and you
      test say, 4 conformations for each, that's 4^100
      combinations to test.. and you test 10 million a second, it'll take you 5E45 years.
      Much older than the current universe.

      (Disclaimer: I do not -yet- have my PhD in computational biochemistry.. but I'm working on it..)

    3. Re:Good CS, bad chemistry by Vijay+Pande · · Score: 3, Insightful

      I think you're missing the point. This is not about structure prediction, it's about understanding HOW proteins fold -- info which will never come from Xray or NMR. In terms of practical applications, we're now running simulations of Alzheimer AB peptides to understand their misfolding properties.

    4. Re:Good CS, bad chemistry by skeedlelee · · Score: 3, Informative

      Given that you've almost stated the Levinthal paradox I'll assume you're familiar with it, but missed the point. Basically, it states that even in the simplest description of protein conformation (say 3 possible states each for 100 amino acids) can't be searched in a reasonable period of time, the shortest feasible time that a protein could sample a state in about 10^-13s. This works out to be ~10^27 years to check all the 3^100th states (borrowing Styer's description of this). This is clearly wrong, proteins fold in milliseconds (okay ns-100s of but you get my point). The clear conclusion is that proteins don't sample every conformation availible, or even any singificant fraction of them. There must be some fashion by which frequent short range and random long range contacts guide the protein into a 'pathway' of folding.

      The nifty thing with the folding@home study is that there were able to basically show that invoking a simple physical force field system was enough to get pathways, though they don't make too big a deal about this, maybe someone else has already done this, but I'd be surprised if they managed to do as many trajectories as were done here. I imagine it'll be a while before they process the trajectories to try and find actual pathways (very compute intensive), but the fact that they found a comparable rate (we're not talking global conformation here, these are kinetics) suggests that they may be sitting on top of an actual description of the folding pathway for this teeny protein. Spiffy!

  15. Re:And so what if SETI did get a hit? by Suppafly · · Score: 4, Insightful

    Amen. If you are going to use your spare cpu cycles for something, apply them to a good cause. Besides if you study much on the SETI project, they look at a very limited range of data of the odds of finding anything interesting are exponentially worse than you'd even think. At least the various folding projects and the think project from intel and other medically related go towards good causes where every bit of data helps the cause.

  16. good place to start by emir · · Score: 3, Informative

    if you are intressted in distributed computing, good page to start with is http://www.aspenleaf.com/distributed/. there is info on every existing distributed computing project (both upcomming and existing), lots of articles on distributed computing and even links to books on distributed computing.

    --
    -- http://electronicintifada.net --
  17. Re:And so what if SETI did get a hit? by smd4985 · · Score: 3, Insightful

    if we only focused our minds and money on problems that are immediate to us, we would be making a grave mistake. if we DID find evidence of another civilization, the philosophical ramifications would be enormous.

    --
    smd4985
  18. Why do people download these blah@home clients? by zaqattack911 · · Score: 3, Interesting

    If SETI can get 100s of thousands of people do lend cpu cycles, and folding@home (which is MUCH more obscure than SETI) can get 30k people.

    Then this phenomina should really be looked at by marketing people. It's amazing they can start a project, and just assume people will want to download their little client to use up cpu power ala screen saver.

    What drives you people to use these clients? Why bother? And don't tell me it's cuz you want to do your part to find aliens :)

    --Me

  19. Seti? by den_erpel · · Score: 3, Interesting

    Hm,

    In the "Space" documentary series (hosted by Sam Neill), one researcher mentioned something about "except that one time".

    Apparently they had some signal, but it was gone before they could reallign the dishes to get a confirmation.
    I guess they ruled out possible "domestic" signals...

    If anyone could guide me to a more elaborate source except that remark of one of the researchers, I would like to read it :)

    --
    Genius doesn't work on an assembly line basis. You can't simply say, "Today I will be brilliant."
    1. Re:Seti? by pclminion · · Score: 3, Funny
      From that page:

      Assuming the Wow! signal is a typical SETI-like transmission, then we can expect valid SETI hits to be very strong, high intermittent signals which appear once (as the transit beam sweeps past Earth), and never repeat again.

      So, in other words, they admit that they can never fulfill their own requirements (namely, the repeatability requirement).

      Rather daunting, isn't it...

  20. NP-Completeness by mortis_aeturnus · · Score: 5, Informative
    This is an abstract for On the Complexity of Protein Folding, which deals with the NP-Completeness of protein folding in two dimensions.

    This(postscript) is the the original paper on the hardness of String Folding problems.

  21. Re:And so what if SETI did get a hit? by msheppard · · Score: 5, Interesting

    If we get one Seti hit and we may be able to replace ALL of our current problems with new ones.

    Earth: How do we cure cancer/every disease we know of?
    ET: Use *this*, but now that you're living forever, you have to worry about massive overpopulation.
    Earth: How do we get off this planet?
    ET: Use *this*, but now you have to worry about war between your planets.
    Earth: How do we achieve peace?
    ET: Use *this*, but now you're bored outta your minds.

    M@

    --
    Krispy Cream is people
  22. Comment removed by account_deleted · · Score: 5, Interesting

    Comment removed based on user account deletion

  23. Make money with folding@home! by Anonymous Coward · · Score: 4, Funny

    Slashdot reports "Folding@Home Reports Success"... you can too! That is right, with Folding@Home and Stuff@Home, you too can become $$$RICH$$$ with Envelopes@Home!! Send your $1 in and a SASE to us today!!

    This article was presented to you because you subscribe to the opt-in Slashdot site. If you no longer want to subscribe, please write "unsubscribe" on a $5 bill and send to Envelopes@Home. All removal requests honored.

    This article can not be considered spam because we provide an opt-out method per Bill S. 1618 TITLE III passed by the 105th U.S. Congress.

    This message is NOT intended for residents of WA, CA, or VA.

  24. People hate to see computers sit idle by jason99si · · Score: 5, Insightful

    I think what drives people to use these clients is simple. I have heard several "technically adept" (read: geek) friends state that they simply hate to see their computer sit idle.

    They have paid for the hardware, paid for the bandwidth, paid for the electricity. It should be doing SOMETHING. Even if it is just displaying flying toasters.

  25. Google Toolbar is now distributed. by teamhasnoi · · Score: 3, Informative
    Here is the link to the FAQ on Google's Toolbar which works on the folding@home problem. I guess this is old news, but I woke up the other day to find a new button on the toolbar. Clicking on that let me turn it on or leave it alone. Apparently, it is not on everyone's pc (my puter upstairs did not get the 'new!' button)

    Later, when folding@home has folded, the distributed power of the toolbar may be used to make a 'Super-Google' of sorts. (is that a pun?)

  26. Re:And so what if SETI did get a hit? by the+gnat · · Score: 5, Insightful

    By the time Folding@Home or Genome@Home actually produce data useful enough to lead to medical cures, your wristwatch will be powerful enough to fold proteins in seconds. Don't confuse a nifty theoretical exercise with experimental science. Neither the technology nor the methods are sophisticated enough for this to be of any help to people with cancer etc. I wish someone would come up with a project that actually produced useful biological data with distributed computing. BLAST@Home, maybe. Doesn't sound nearly as sexy as protein folding, I guess.

    (You're still right about SETI, though. What a freakin' waste.)

  27. Google supporting Folding@Home by truesaer · · Score: 5, Informative

    I submitted this as a story, but it was rejected. Google has incorporated distributed computing into its toolbar as an option. The first supported project is Folding@Home, but they will add more projects in the future. Its optional, and currently has only been released to a few toolbar users. It will gradually be released to all users. Check it out at toolbar.google.com/dc/. Google is currently seventh in the team statistics...

  28. Re:And so what if SETI did get a hit? by Atzanteol · · Score: 5, Funny

    *IF* SETI gets a hit, it will be more like:
    Earth: Wow, a spike that may have possibly been generated by an intelligent life form millions of years ago...
    ET: ???

    --
    "Ignorance more frequently begets confidence than does knowledge"

    - Charles Darwin
  29. Good results by ShooterNeo · · Score: 5, Interesting

    Well, on a related topic has anyone thought of this explanation for why SETI has found no results :

    Most current radios, based on decades old tech, broadcast a very orderly signal. It is confined to a narrow band range, only one transmitter is allowed per channel, the data being transmitted is uncompressed and so has many repeating orderly patterns.

    To increase capacity future radios will do the opposite.. They will broadcast compressed data that seems completely random, they will use a large swath of spectrum, they will repeat parts of the same signal across a large portion of the spectrum using a "chipping" algorithm. Even farther in the future, so many radios at once may be talking on the same spectrum that to identify a particular sender in order to communicate you'll have to use multiple antennaes and know his location (you'll share spectrum based on location).

    What is the end result of advanced communication gear that intelligent minds develop? What is the optimal result? To an outside observer the signal will seem like pure, almost totally random noise. Only to the electronics of a particular receiver that has the correct encryption and chipping key will it seem like anything else.

    THAT's why we can't hear anything. Trillions of sentient beings could communicate using this method and we wouldn't hear a thing.

    1. Re:Good results by De+Lemming · · Score: 3, Insightful

      Other civilizations will also go through evolution. So the earliest signals emitted will be the simple ones, and those will reach us first. If aliens detect signals from us at this moment, it will probably be radio or television emisions from decades ago. Marconi transmitted the first radio signal in 1901, but signals from those days are probably too weak to detect, even with technologies more advanced than ours. But earth's strongest transmitters like military radars are sending out signals since about 30 years.

      Also see this item in the Seti@Home FAQ.

    2. Re:Good results by ShooterNeo · · Score: 3, Insightful

      Who says we will be listening at this intersection of time and space? Current theory is that civilizations/intelligent life advance stupendously fast. Remember all the current progress has been made in 100 years...out of BILLIONS. It seems almost inevitable that in another hundred years this era will end (the era of humans) and simple radio signals unless used in a deliberate communication attempt are unlikely. So the odds that we would be able to pick up extremely weak signals from a developing civilization at a given time period of listening are so small to be negligable. The SETI project is being done for religious reasons. (not organized religion...just a general feeling that if we discovered intelligent life we would feel we had a purpose)

    3. Re:Good results by Torgo's+Pizza · · Score: 3, Insightful
      You make the false assumption that if there are aliens out there, they would be using some high technology to communicate with us. However, if some alien civilization is out there wanting to communicate with us, doesn't it make sense that they would try to do so in a common and basic manner? For example, look at what we Earthlings are doing to communicate with others.

      A lot of focus is made on SETI and listening for signals. We have in fact in the past sent signals to outer space with a specific message. In 1974, Frank Drake used the radio telescope at Arecibo, Puerto Rico to beam an elaborate coded message in the direction of globular star cluster M13. The message, coded in the binary notation of ones and zeros, contained 1679 bits of information. 1679 is the product of two prime numbers 23 and 73, which should suggest to an alien to break the message up into some combination of those two numbers. When the message is arranged in 23 columns of 73 bits each, and the zeros and ones are replaced by white squares and black squares. Coded into this pattern are from top to bottom: binary representations of the numbers 1- 10, atomic numbers of the five elements essential to terrestrial life, the chemical formula of the DNA molecule, numbers for the average human height and the world's human population, images of the human form, the solar system (with Earth displaced to indicate it is the planet from which the signal originated), and the transmitting radio telescope, with its diameter indicated.

      If, (and that's a strong if) there are aliens out there, chances are that we'd receive a simple radio signal rather than intercept B'lorg's phone call to Vk'lar.

  30. Re:And so what if SETI did get a hit? by Zathrus · · Score: 4, Insightful

    Hint: People can use their own spare CPU cycles on whatever they like

    Sure they can. That's not in question. But the theory behind the distributed clients is to avoid wasting CPU cycles and to do something useful.

    The point of the OP was that SETI@Home (and, frankly, RC5 crack searches) are osteniably no better than having the CPU cycles spinning anyway. Projects like Folding@Home, Genome@Home, and UD Cancer Research can provide a real, proveable benefit in both the short and long term. Mathematical projects like GIMPS and prime number searches do so as well, although my personal opinion is that they're not as valuable.

    Use your CPU cycles however you like. Hell, don't run a distributed project at all if you don't want to. All that's being asked is to consider how to actually use the spare cycles effectively if you're going to join a distributed project.

  31. The results were off by 20 percent! by zerofoo · · Score: 3, Insightful

    From the article:

    "Specifically, the computers predicted that one experimental protein would fold in 6 microseconds, while laboratory observations revealed an actual folding time of 7.5 microseconds."

    They missed the prediction by 1.5 microseconds. While that may not sound like much, that's 20 percent of the actual result.

    Are these considered good results? I'm no protein folding expert...but 20 percent seems like alot.

    -ted

    1. Re:The results were off by 20 percent! by skeedlelee · · Score: 3, Interesting

      That's pretty good. Lab to lab variation when repeating measurements like this is usually this bad or worse. Factor of two would have been reasonable. When comparing in silico work to experimental its usually considered good when you're within a factor of ten. More commonly a series of related proteins is ranked in order (by some property) and then compared to experimental measurements of said rankings.

      Also, keep in mind that this is a microsecond folding rate. Rates in the ms regime of folding are routinely measured with high accuracy, the microsecond regime is really hard as it usually takes longer than that to do what ever you're going to do to trigger folding in the first place. The number in the paper is 7.5us +/- 3.5us, so they got as close as could be expected.

  32. Sigh... IP? Anyone? by sjbe · · Score: 5, Insightful

    I've read the Folding@Home FAQ looking for information about what they plan to do (from an IP standpoint) with the information they get. The "answers" they provide are pretty vague on the details.

    Unlike other distributed computing projects, Folding@home is run by an academic institution (specifically the Pande Group, at Stanford University's Chemistry Department), which is a non-profit institution dedicated to science research and education. We will not sell the data or make any money off of it.

    Ok, they won't make any money off it, but who might? Who owns any patents? What actually is done with the data? And the non-profit bit tells me nothing. The Vanguard Group is a non-profit too, but that doesn't mean they aren't interested in money. (Vanguard is owned by the investors, hence non-profit, but not really) Just because it is a non-profit institution doesn't tell me much. Universities are non-profit but they make a ton of money off of IP. They can do whatever they want but before I commit my processor cycles to helping I'd like to know specifically what I'm helping.

    The FAQ goes on to say:
    Moreover, we will make the data available for others to use. In particular, the results from Folding@home will be made available on several levels. Most importantly, analysis of the simulations will be submitted to scientific journals for publication, and these journal articles will be posted on the web page after publication. Next, after publication of these scientific articles which analyze the data, the raw data of the folding runs will be available for everyone, including other researchers, here on this web site.

    So the data is going to be available. How? What "levels"? To whom? For how much? Just saying it will be published in journals tells me little. What else will be done with it? Who stands to benefit from the data? (aside from the obvious)

    Basically I want to know and am not impressed with their answers. I'd like some candor when it comes to something this important. With SETI@home, who really cares? That won't affect my life. Folding@home might.

  33. Good CS, good chemistry by skeedlelee · · Score: 5, Informative

    Well, I kinda agree and I kinda disagree.

    First, you can't expect to go from no success to complete success overnight. People have been trying to fold proteins for some time now and have basically failed because it is freakin' hard. The theory is in principle in place, a least to a first approximation, but the calculations are so intensive that they have basically beaten every comer. As an undergraduate I remember how everyone in the field thought getting bigger and better grants and buying bigger and bigger computers was the answer. Oh to be SGI in those days. They sum up the problem pretty well in the Nature paper, essentially a modern (desktop) computer would require a few decades to crunch through a single useful length simulation. Then you need to do it many times to get a useful answer (say 100-1000). Even supercomputers are going to balk at that kind of calculation. Moore's law what it is, we should then be able to get through an in silico simulation in a week on a single computer (when its this fast crystallography really will be dead) by, oh say 2040 at best. (somebody want to calculate that exactly, 10000yrs -> 0.02yrs is how many doubles). So yes, this hasn't gotten rid of x-ray crystallography just yet.

    But this is still really cool. Complaints about interface and maintenance aside, this was a great system. It relied on four pretty bright insights.

    First, that distributed computing is essentially the poor man's (cough, the academic's) super computer. Also, it automatically adapts itself to technological improvements. People will buy new computers from time to time and, hopefully, reload your software.

    Second, that there was no reason other than no one had sufficiently brute forced the process that the existing methods shouldn't work. They use a bunch of 'cheating' techniques to make this managable during the screen saver timescale, such as a united atom model (I think that means they ignore aliphatic hydrogens) and implicit solvent (don't treat it as individual solvent molecules, just a uniform field). It was an open question as to whether this approach would work at all or if you had to go over to much more explicit methods to get it to work at all. It appears that this has kinda worked with the cheater methods in place.

    Third, choice of a test case. Yes they chose something that was small. This isn't surprising. They wanted to be done sometime this decade, remember there is a graduate student as the primary author here. Small was necessary. However they also chose a FAST-FOLDING protein. That was clever. Basically, even with distributed computing, it is still hard to simulate a full microsecond of time. Thus they chose something that had some chance of completing its folding one the time scale that they could look at.

    Fourth, they remembered their P-Chem. It is really hard to run these things to completion... so they didn't. You don't have to run the simulation until 99% of the molecules have completely folded, just until an appreciable number have folded and you can extrapolate the behavior from that. They ran a 20ns simulation (at the longest). The thing takes 7us for ~60% to fold. As a result only once in a great ong while did one of the simulations actually produce a folded protein. But by doing it ~10000 times they could figure out how that translated into the rate constant. That's clever.

    That said, yes there is a long way to go on this, but its still a really clever paper. No we haven't cured cure cancer yet, but its still progress. And forget an in silico structure of the ATPase, that's largely understood already (check the RSCB/PDB there's a bunch). The real challenge will be getting a structure that size that hasn't been solved by other methods and convincing anyone else that you're right! Disclosure- I don't have PhD in this area yet, but I'm close.

  34. Can I join someone's team? by Isldeur · · Score: 3, Funny

    Hi, I'm the administrator for the big ASCI Purple cluster and, do to a lot of budget cutbacks, we have a lot of spare CPUs (like 30,000).

    Would anyone mind if I joined their team?

  35. Re:Margin of error... by Vijay+Pande · · Score: 4, Informative

    Actually, we're in the experimental error. Keep in mind that folding time distributions are exponentially distributed (not Gaussian). This means that the std devs will be big just by their nature. 7.5 vs 6 are indistinguishable statistically.

  36. SETI: let's hope aliens don't have lawyers by cant_get_a_good_nick · · Score: 5, Funny

    We can only hope that the aliens can actually legally send signals and aren't emcumbered by "Patent 1,345,821,098,836: sending signals encoded in high frequency waves to unknown lifeforms over the aether", and that they think the unknown lifeform receivers have a shot of decoding the signal without getting hit by "IGADCA - Inter-Galactic Age Digital Copyright Act: violations of decrypting the radio encoding".

    Hmm, maybe they have 8 arms and tentacles, and they'll just bite the lawyer's head off when they disagree with them.

  37. New bumper sticker... by KFury · · Score: 3, Funny

    "I'm a Protein Folder and I VOTE!"

  38. Comprehensive list of distributed projects by essdodson · · Score: 3, Informative

    A comprehensive list of distributed projects can be found here http://www.aspenleaf.com/distributed/

    --
    scott
  39. Re:This makes no sense, by cant_get_a_good_nick · · Score: 3, Informative

    Wired had a good explanation on the problems inherent in predicting folding. IBM is building a big grid supercomputer to do this.