![]() These 1,000 puzzle pieces are drawn from more than 30 protein building blocks that interlace in myriad ways. Each is made up of more than 1,000 proteins that together form rings around a hole through the nuclear membrane. Hundreds of these complexes exist in every cell. This behemoth, called the nuclear pore complex, controls the flow of molecules in and out of the nucleus of the cell, where the genome sits. Doing so helps sustain the medical system and buys scientists time to hunt for therapies.For more than a decade, molecular biologist Martin Beck and his colleagues have been trying to piece together one of the world’s hardest jigsaw puzzles: a detailed model of the largest molecular machine in human cells. Of course, please take precautions to help prevent the spread of the virus by washing your hands, social distancing, etc. DOCK IT SOLVES PROTEIN SOFTWAREThese funds are used for a number of purposes, including: 1) supporting our software engineering and server-side hardware (particularly important right now as we scale up rapidly!) and 2) buying compounds to test experimentally based on insight from our simulations. If you don’t have computers to contribute or are feeling particularly generous, you can also make donations through Washington University in St.Please be patient with us! There is a lot of valuable science to be done, and we’re getting it running as quickly as we can. Usually, your computer will never be idle, but we’ve had such an enthusiastic response to our COVID-19 work that you will see some intermittent downtime as we sprint to setup more simulations. The more tickets we buy, the better our chances of hitting the jackpot. These calculations are enormous and every little bit helps! Each simulation you run is like buying a lottery ticket. Downloading and helping us run simulations is the primary way to contribute.We want to do the same thing with coronavirus, and you can help! In fact, there are a number of ways you can help, and they’re not mutually exclusive. Instead of showing spheres for each atom, this cartoon shows a ribbon tracing the linear chain of amino acids (chemicals) the protein is made of. Our simulations captured a motion that creates a potentially druggable site in this Ebola protein. Taking the experimental structures as starting points, we can simulate how all the atoms in the protein move, effectively filling in the rest of the game that experiments miss. Watching how the atoms in a protein move relative to one another is important because it captures valuable information that is inaccessible by any other means. Our specialty is in using computer simulations to understand proteins’ moving parts. The protein structure shows a sphere for each atom (blue) and red arrows highlighting the one drug binding site in this protein. Important information, but a lot missing too. Seeing a single structure of a protein (left) is like seeing players lined up for the snap in football. Using football as an analogy for the experimental situation, it’s as if you could only see the players lined up for the snap (the single arrangement the players spend the most time in) and were blind to the rest of the game. The structures we can’t see experimentally may be the key to discovering a new therapeutic. But proteins have lots of moving parts, so we really want to see the protein in action. While extremely powerful, they only reveal a single snapshot of a protein’s usual shape. There are many experimental methods for determining protein structures. To help tackle coronavirus, we want to understand how these viral proteins work and how we can design therapeutics to stop them. Viruses also have proteins that they use to suppress our immune systems and reproduce themselves. Much like any other machine, it’s how a protein’s components are arranged and move that determine the protein’s function. They are made of a linear chain of chemicals called amino acids that, in many cases, spontaneously “fold” into compact, functional structures. muscle contraction and breaking down food), and play structural roles (e.g. Proteins are molecular machines that perform many functions we associate with life. Scroll to the bottom of the page to see a list of ways you can help. TL DR: We’re simulating the dynamics of COVID-19 proteins to hunt for new therapeutic opportunities. ![]()
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