not operating as a single system working on a single problem, as the exascale systems are built to. The exa- label is there to give a sense of scale.
Will this type of analysis cause coronavirus treatments? Perhaps later on, however probably not in the immediate future. Proteomics is “fundamental research” in that it is at heart about better understanding the world around (and within) us– duration.
COVID-19 (like Parkinson’s, Alzheimer’s, ALS and others) isn’t a single problem, however a big, improperly bounded set of unknowns; its proteome and associated interactions belong to that set. The point isn’t to stumble onto a magic bullet however to lay a foundation for comprehending so that when we are examining possible solutions, we can choose the right one even 1% faster because we know that this particle in that circumstance acts like so.
As the project kept in mind in a blog post revealing the release of coronavirus-related work:
This preliminary wave of tasks focuses on much better understanding how these coronaviruses engage with the human ACE2 receptor required for viral entry into human host cells, and how researchers may be able to interfere with them through the design of new healing antibodies or small molecules that may interrupt their interaction.
The issue in question being resolved by this tool (supervised by a group at Washington University in St. Louis) is that of protein folding. The thing about proteins is that they alter their shape depending on the conditions– temperature, pH, the presence or absence of other molecules.
Image Credits: Voelz et al. Through robust simulation of the molecules and their surroundings we can find new details about proteins that might lead to important discoveries. Examples of COVID-19-related proteins as visualized imagined Folding@Home.
The long-running Folding@Home program to crowdsource the immensely complicated task of resolving molecular interactions has actually hit a major milestone as countless new users register to put their computer systems to work. The network now consists of an “exaflop” of computing power: 1,000,000,000,000,000,000 operations per second.
Folding@Home began some 20 years earlier as a method– then novel, and pioneered by the now-hibernating SETI@Home– to separate computation-heavy problems and parcel them out to people for execution. It totals up to a crude supercomputer dispersed over the world, and while it’s not as reliable as a “genuine” supercomputer in blasting through estimations, it can make brief work of complex issues.
The issue in concern being attended to by this tool (administrated by a group at Washington University in St. Louis) is that of protein folding. Proteins are one of the lots of chemical structures that make our biology work, and they vary from little, fairly well-understood molecules to genuinely huge ones.
The thing about proteins is that they alter their shape depending upon the conditions– temperature level, pH, the existence or absence of other molecules. This modification in shape is often what makes them helpful– for example, a kinesin protein changes shape like a set of legs taking steps to carry a payload across a cell. Another protein like an ion channel will open to let charged atoms through only if another protein is present, which suits it like a secret in a lock.
Image Credits: Voelz et al. Some such modifications, or convolutions, are well-documented, but a lot of by far are completely unidentified. But through robust simulation of the molecules and their environments we can discover new information about proteins that may cause crucial discoveries. What if you could reveal that once that ion channel is open, another protein could lock it that way for longer than normal, or close it quickly? Finding those sort of opportunities is what this sort of molecular science is everything about.
Sadly it’s likewise incredibly computation-expensive. These inter- and intra-molecular interactions are the kind of thing supercomputers can bone up at constantly to cover every possibility. Twenty years ago supercomputers were a lot rarer than they are today, so Folding@Home began as a method to do this sort of heavy computing load without purchasing a $500 million Cray setup.
The program has actually been downing along the whole time, and likely got an increase when SETI@Home recommended it as an option to its many users. But the coronavirus crisis has actually made the concept of contributing one’s resources to a higher cause highly attractive, and as such there has been a substantial increase in users– so much so that the servers are having a hard time to get problems out to everybody’s computers to solve.
Examples of COVID-19-related proteins as visualized by Folding@Home. The turning point it’s celebrating is the accomplishment of an exaflop of processing power, which is I believe a sextillion( a billion billion)operations per second. An operation is a rational operation, like AND or NOR, and numerous of them together form mathematical expressions, which eventually amount to useful things like saying “at temperatures above 38 degrees Celsius this protein deforms to allow a drug to bind at this website and disable it.”