COVID-19

Posts

  • Launching the Third Weekly Sprint for the COVID Moonshot!

    We’re launching the third weekly compound prioritization sprint for the COVID Moonshot! This sprint focuses on our benzotriazole lead series. These compounds came about from a previous series of potent…

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  • 99.2% complete!

    Join the Second COVID Moonshot Weekly Sprint!

    Help us reach our weekend goal so the COVID Moonshot can make rapid progress toward a COVID-19 therapy! The First COVID Moonshot Weekly Sprint has just come to a close!…

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  • Introducing COVID Moonshot weekly sprints: Help us discover a new therapy

    Join our weekly sprints to prioritize compounds to make and test!

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  • Citizen Scientists Create an Exascale Computer to Combat COVID-19

    Maxwell I Zimmerman, Justin R Porter, Michael D Ward, Sukrit Singh, Neha Vithani, Artur Meller, Upasana L Mallimadugula, Catherine E Kuhn, Jonathan H Borowsky, Rafal P Wiewiora, Matthew F D Hurley, Aoife M Harbison, Carl A Fogarty, Joseph E Coffland, Elisa Fadda, Vincent A Voelz, John…

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  • The Covid Moonshot

    Folding@home Consortium scientists have been working hard over the past three months to support experimental collaborators working to develop new therapies for COVID-19. One of these experimental collaborations is with the COVID Moonshot,…

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  • Going after the mysterious SARS-COV-2 Envelope protein

    Ion channels act as doors for cells: they open and close to let in and out the particles that carry electrical charge, the ions. Ion channels are therefore at the…

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  • NEW FOLDING@HOME SOFTWARE WITH THE OPTION TO PRIORITIZE COVID-19 PROJECTS

    In response to popular demand, we have created an update to the Folding@home software that allows you to prioritize COVID-19 projects. We encourage you to upgrade as the new software…

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  • NEW SIMULATIONS TO SEARCH FOR COVID-19 TREATMENT VIA REPURPOSING EXISTING NTP ANALOG DRUGS THAT TARGET VIRAL RNA REPLICATION

    Coronavirus (CoV) has a capsid that envelops the single-stranded RNA genome. Three structural proteins are shown to be associated with the capsid: membrane, envelope, and the spike protein. Chemical compounds…

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  • CAPTURING THE COVID-19 DEMOGORGON (AKA SPIKE) IN ACTION

    The spike of the SARS-CoV-2 virus (shown below) is one particularly appealing target for designing therapeutics to combat the COVID-19 disease. It is actually comprised of three identical proteins arranged…

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  • NEW COVID-19 SMALL MOLECULE SCREENING SIMULATIONS ARE RUNNING ON FULL FOLDING@HOME!

    We are excited to announce a new batch of small molecule screening simulations are now up and running on Folding@home! These simulations will help prioritize which molecules will be synthesized and assayed…

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  • Coronavirus – What we’re doing and how you can help in simple terms

    TL;DR: We’re simulating the dynamics of COVID-19 proteins to hunt for new therapeutic opportunities. Scroll to the bottom of the page to see a list of ways you can help.…

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  • Folding@home update on SARS-CoV-2 (10 Mar 2020)

    This is an update on Folding@home’s efforts to assist researchers around the world taking up the global fight against COVID-19. After initial quality control and limited testing phases, Folding@home team…

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  • Folding@home takes up the fight against COVID-19 / 2019-nCoV

    We need your help! Folding@home is joining researchers around the world working to better understand the 2019 Coronavirus (2019-nCoV) to accelerate the open science effort to develop new life-saving therapies.…

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Results

  • Citizen Scientists Create an Exascale Computer to Combat COVID-19

    Maxwell I Zimmerman, Justin R Porter, Michael D Ward, Sukrit Singh, Neha Vithani, Artur Meller, Upasana L Mallimadugula, Catherine E Kuhn, Jonathan H Borowsky, Rafal P Wiewiora, Matthew F D Hurley, Aoife M Harbison, Carl A Fogarty, Joseph E Coffland, Elisa Fadda, Vincent A Voelz, John…

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Learn more about proteins and SARS-CoV-2

 

Proteins are molecular machines that perform many functions we associate with life. They sense the environment (e.g. in taste and smell), perform work (e.g. muscle contraction and breaking down food), and play structural roles (e.g. your hair). They are made of a linear chain of chemicals called amino acids that, in many cases, spontaneously “fold” into compact, functional structures. Much like any other machine, it’s how a protein’s components are arranged and move that determines the protein’s function. In this case, the components are atoms.

Viruses also have proteins that they use to suppress our immune systems and reproduce themselves.

To help tackle coronavirus, we want to understand how these viral proteins work and how we can design therapeutics to stop them.

There are many experimental methods for determining protein structures. While extremely powerful, they only reveal a single snapshot of a protein’s usual shape. But proteins have lots of moving parts, so we really want to see the protein in action. The structures we can’t see experimentally may be the key to discovering a new therapeutic.

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.

Seeing a single structure of a protein (left) is like seeing players lined up for the snap in football. Important information, but a lot missing too. The protein structure shows a sphere for each atom (blue) and red arrows highlighting the one drug binding site in this protein.

Our specialty is in using computer simulations to understand proteins’ moving parts. 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.

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.

A movie capturing how the protein shown before moves is like getting to watch the whole football game. In this case, we see a pocket form that was absent in the experimental structure.

Doing so can reveal new therapeutic opportunities. For example, in our recent paper, we simulated a protein from Ebola virus that is typically considered ‘undruggable’ because the snapshots from experiments don’t have obvious druggable sites. But, our simulations uncovered an alternative structure that does have a druggable site. Importantly, we then performed experiments that confirmed our computational prediction, and are now searching for drugs that bind this newly discovered binding site.

An experimental structure of an Ebola protein doesn’t have obvious druggable sites (no deep pockets among the atoms shown as spheres).Our simulations captured a motion that creates a potentially druggable site in this Ebola protein. 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.

We want to do the same thing with coronavirus.

Spreading the knowledge with open source and open science

When we are done with our analysis we upload the data here:

We also make all data publicly available, so that other people working in the field can check our analysis and anyone with new methods (e.g. the always growing machine learning data analysis) can look at them at any time: https://osf.io/2h6p4/wiki/home/

and https://osf.io/dp4cb/wiki/home/

We are also collaborating with other labs and groups outside the Foldingathome Consortium to solve COVID-19 asap.

WHAT YOU CAN DO

1. Donate computing power:

Downloading Folding@home and helping us run simulations is the primary way to contribute. These calculations are enormous and every little bit helps! Each simulation you run is like buying a lottery ticket. The more tickets we buy, the better our chances of hitting the jackpot. 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. 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.

To focus on Covid19 research set your category to any.

2) If you don’t have computers to contribute or are feeling particularly generous, you can also make donations through Washington University in St. Louis. These funds are used for a number of purposes, including:

2.1) Supporting our software engineering and server-side hardware (particularly important right now as we scale up rapidly!)

2.2) Buying compounds to test experimentally based on insight from our simulations.

COVID-19 PARTNERS