Thank you to everyone who asked us questions during last week’s AMA! reddit.com/r/pcmasterrace…
Here are some quick highlights:
Here are some quick highlights:
First, we want to say a huge thank you to foldingforum.org for providing a ton of support. If you’re new to our community and have a technical question, this is a great spot to look!
If you’re concerned that you don’t currently have a work unit running, rest assured--new ones are on the way.
Next, a lot of you wanted to know more about what exactly a protein simulation is, and honestly, this is our favorite thing to talk about!
Proteins are large molecules made up of atoms, and those atoms are constantly bumping into each other and being bombarded with water molecules. As a result, the protein moves around, and nature has taken advantage of those motions to get things done.
By running a simulation, we are literally calculating how the protein will move over time. Given our starting point (usually an experimental structure of the protein) we ask where the protein will be after a tiny amount of time has passed.
We need to do this millions of times to be able to learn something about how the protein moves in a way that is useful for biology. That’s where all of you come in! Each WU run by someone in our community is a subset of those calculations.
Finally, you wanted to know how our simulations are connected to finding a treatment for #COVID19.
Briefly, we'll highlight that F@h teams (@jchodera and @voelzlab) are collaborating with @covid_moonshot and DiamondMX in their effort to make and test potential drugs. Our simulations will help provide information to the chemists about what molecules to prioritize.
Longer term, F@h teams (@drGregBowman) are also using simulations to find new drug targets. Sometimes when we watch the protein move, we find pockets (which we call cryptic pockets) that weren’t there in the starting structure. These pockets are new locations for drugs to bind.
