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#437171 Scientists Tap the World’s Most ...
In The Hitchhiker’s Guide to the Galaxy by Douglas Adams, the haughty supercomputer Deep Thought is asked whether it can find the answer to the ultimate question concerning life, the universe, and everything. It replies that, yes, it can do it, but it’s tricky and it’ll have to think about it. When asked how long it will take it replies, “Seven-and-a-half million years. I told you I’d have to think about it.”
Real-life supercomputers are being asked somewhat less expansive questions but tricky ones nonetheless: how to tackle the Covid-19 pandemic. They’re being used in many facets of responding to the disease, including to predict the spread of the virus, to optimize contact tracing, to allocate resources and provide decisions for physicians, to design vaccines and rapid testing tools, and to understand sneezes. And the answers are needed in a rather shorter time frame than Deep Thought was proposing.
The largest number of Covid-19 supercomputing projects involves designing drugs. It’s likely to take several effective drugs to treat the disease. Supercomputers allow researchers to take a rational approach and aim to selectively muzzle proteins that SARS-CoV-2, the virus that causes Covid-19, needs for its life cycle.
The viral genome encodes proteins needed by the virus to infect humans and to replicate. Among these are the infamous spike protein that sniffs out and penetrates its human cellular target, but there are also enzymes and molecular machines that the virus forces its human subjects to produce for it. Finding drugs that can bind to these proteins and stop them from working is a logical way to go.
The Summit supercomputer at Oak Ridge National Laboratory has a peak performance of 200,000 trillion calculations per second—equivalent to about a million laptops. Image credit: Oak Ridge National Laboratory, U.S. Dept. of Energy, CC BY
I am a molecular biophysicist. My lab, at the Center for Molecular Biophysics at the University of Tennessee and Oak Ridge National Laboratory, uses a supercomputer to discover drugs. We build three-dimensional virtual models of biological molecules like the proteins used by cells and viruses, and simulate how various chemical compounds interact with those proteins. We test thousands of compounds to find the ones that “dock” with a target protein. Those compounds that fit, lock-and-key style, with the protein are potential therapies.
The top-ranked candidates are then tested experimentally to see if they indeed do bind to their targets and, in the case of Covid-19, stop the virus from infecting human cells. The compounds are first tested in cells, then animals, and finally humans. Computational drug discovery with high-performance computing has been important in finding antiviral drugs in the past, such as the anti-HIV drugs that revolutionized AIDS treatment in the 1990s.
World’s Most Powerful Computer
Since the 1990s the power of supercomputers has increased by a factor of a million or so. Summit at Oak Ridge National Laboratory is presently the world’s most powerful supercomputer, and has the combined power of roughly a million laptops. A laptop today has roughly the same power as a supercomputer had 20-30 years ago.
However, in order to gin up speed, supercomputer architectures have become more complicated. They used to consist of single, very powerful chips on which programs would simply run faster. Now they consist of thousands of processors performing massively parallel processing in which many calculations, such as testing the potential of drugs to dock with a pathogen or cell’s proteins, are performed at the same time. Persuading those processors to work together harmoniously is a pain in the neck but means we can quickly try out a lot of chemicals virtually.
Further, researchers use supercomputers to figure out by simulation the different shapes formed by the target binding sites and then virtually dock compounds to each shape. In my lab, that procedure has produced experimentally validated hits—chemicals that work—for each of 16 protein targets that physician-scientists and biochemists have discovered over the past few years. These targets were selected because finding compounds that dock with them could result in drugs for treating different diseases, including chronic kidney disease, prostate cancer, osteoporosis, diabetes, thrombosis and bacterial infections.
Scientists are using supercomputers to find ways to disable the various proteins—including the infamous spike protein (green protrusions)—produced by SARS-CoV-2, the virus responsible for Covid-19. Image credit: Thomas Splettstoesser scistyle.com, CC BY-ND
Billions of Possibilities
So which chemicals are being tested for Covid-19? A first approach is trying out drugs that already exist for other indications and that we have a pretty good idea are reasonably safe. That’s called “repurposing,” and if it works, regulatory approval will be quick.
But repurposing isn’t necessarily being done in the most rational way. One idea researchers are considering is that drugs that work against protein targets of some other virus, such as the flu, hepatitis or Ebola, will automatically work against Covid-19, even when the SARS-CoV-2 protein targets don’t have the same shape.
Our own work has now expanded to about 10 targets on SARS-CoV-2, and we’re also looking at human protein targets for disrupting the virus’s attack on human cells. Top-ranked compounds from our calculations are being tested experimentally for activity against the live virus. Several of these have already been found to be active.The best approach is to check if repurposed compounds will actually bind to their intended target. To that end, my lab published a preliminary report of a supercomputer-driven docking study of a repurposing compound database in mid-February. The study ranked 8,000 compounds in order of how well they bind to the viral spike protein. This paper triggered the establishment of a high-performance computing consortium against our viral enemy, announced by President Trump in March. Several of our top-ranked compounds are now in clinical trials.
Also, we and others are venturing out into the wild world of new drug discovery for Covid-19—looking for compounds that have never been tried as drugs before. Databases of billions of these compounds exist, all of which could probably be synthesized in principle but most of which have never been made. Billion-compound docking is a tailor-made task for massively parallel supercomputing.
Dawn of the Exascale Era
Work will be helped by the arrival of the next big machine at Oak Ridge, called Frontier, planned for next year. Frontier should be about 10 times more powerful than Summit. Frontier will herald the “exascale” supercomputing era, meaning machines capable of 1,000,000,000,000,000,000 calculations per second.
Although some fear supercomputers will take over the world, for the time being, at least, they are humanity’s servants, which means that they do what we tell them to. Different scientists have different ideas about how to calculate which drugs work best—some prefer artificial intelligence, for example—so there’s quite a lot of arguing going on.
Hopefully, scientists armed with the most powerful computers in the world will, sooner rather than later, find the drugs needed to tackle Covid-19. If they do, then their answers will be of more immediate benefit, if less philosophically tantalizing, than the answer to the ultimate question provided by Deep Thought, which was, maddeningly, simply 42.
This article is republished from The Conversation under a Creative Commons license. Read the original article.
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#437168 An origami-based robotic structure ...
Researchers at Seoul National University have recently developed a compact and lightweight origami structure inspired by ladybird beetles. In a paper published in Science Robotics they show how this structure can be used to build a winged jump-gliding robot. Jump-gliding is a specific locomotion style that combines gliding and jumping movements. Continue reading
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#437145 3 Major Materials Science ...
Few recognize the vast implications of materials science.
To build today’s smartphone in the 1980s, it would cost about $110 million, require nearly 200 kilowatts of energy (compared to 2kW per year today), and the device would be 14 meters tall, according to Applied Materials CTO Omkaram Nalamasu.
That’s the power of materials advances. Materials science has democratized smartphones, bringing the technology to the pockets of over 3.5 billion people. But far beyond devices and circuitry, materials science stands at the center of innumerable breakthroughs across energy, future cities, transit, and medicine. And at the forefront of Covid-19, materials scientists are forging ahead with biomaterials, nanotechnology, and other materials research to accelerate a solution.
As the name suggests, materials science is the branch devoted to the discovery and development of new materials. It’s an outgrowth of both physics and chemistry, using the periodic table as its grocery store and the laws of physics as its cookbook.
And today, we are in the middle of a materials science revolution. In this article, we’ll unpack the most important materials advancements happening now.
Let’s dive in.
The Materials Genome Initiative
In June 2011 at Carnegie Mellon University, President Obama announced the Materials Genome Initiative, a nationwide effort to use open source methods and AI to double the pace of innovation in materials science. Obama felt this acceleration was critical to the US’s global competitiveness, and held the key to solving significant challenges in clean energy, national security, and human welfare. And it worked.
By using AI to map the hundreds of millions of different possible combinations of elements—hydrogen, boron, lithium, carbon, etc.—the initiative created an enormous database that allows scientists to play a kind of improv jazz with the periodic table.
This new map of the physical world lets scientists combine elements faster than ever before and is helping them create all sorts of novel elements. And an array of new fabrication tools are further amplifying this process, allowing us to work at altogether new scales and sizes, including the atomic scale, where we’re now building materials one atom at a time.
Biggest Materials Science Breakthroughs
These tools have helped create the metamaterials used in carbon fiber composites for lighter-weight vehicles, advanced alloys for more durable jet engines, and biomaterials to replace human joints. We’re also seeing breakthroughs in energy storage and quantum computing. In robotics, new materials are helping us create the artificial muscles needed for humanoid, soft robots—think Westworld in your world.
Let’s unpack some of the leading materials science breakthroughs of the past decade.
(1) Lithium-ion batteries
The lithium-ion battery, which today powers everything from our smartphones to our autonomous cars, was first proposed in the 1970s. It couldn’t make it to market until the 1990s, and didn’t begin to reach maturity until the past few years.
An exponential technology, these batteries have been dropping in price for three decades, plummeting 90 percent between 1990 and 2010, and 80 percent since. Concurrently, they’ve seen an eleven-fold increase in capacity.
But producing enough of them to meet demand has been an ongoing problem. Tesla has stepped up to the challenge: one of the company’s Gigafactories in Nevada churns out 20 gigawatts of energy storage per year, marking the first time we’ve seen lithium-ion batteries produced at scale.
Musk predicts 100 Gigafactories could store the energy needs of the entire globe. Other companies are moving quickly to integrate this technology as well: Renault is building a home energy storage based on their Zoe batteries, BMW’s 500 i3 battery packs are being integrated into the UK’s national energy grid, and Toyota, Nissan, and Audi have all announced pilot projects.
Lithium-ion batteries will continue to play a major role in renewable energy storage, helping bring down solar and wind energy prices to compete with those of coal and gasoline.
(2) Graphene
Derived from the same graphite found in everyday pencils, graphene is a sheet of carbon just one atom thick. It is nearly weightless, but 200 times stronger than steel. Conducting electricity and dissipating heat faster than any other known substance, this super-material has transformative applications.
Graphene enables sensors, high-performance transistors, and even gel that helps neurons communicate in the spinal cord. Many flexible device screens, drug delivery systems, 3D printers, solar panels, and protective fabric use graphene.
As manufacturing costs decrease, this material has the power to accelerate advancements of all kinds.
(3) Perovskite
Right now, the “conversion efficiency” of the average solar panel—a measure of how much captured sunlight can be turned into electricity—hovers around 16 percent, at a cost of roughly $3 per watt.
Perovskite, a light-sensitive crystal and one of our newer new materials, has the potential to get that up to 66 percent, which would double what silicon panels can muster.
Perovskite’s ingredients are widely available and inexpensive to combine. What do all these factors add up to? Affordable solar energy for everyone.
Materials of the Nano-World
Nanotechnology is the outer edge of materials science, the point where matter manipulation gets nano-small—that’s a million times smaller than an ant, 8,000 times smaller than a red blood cell, and 2.5 times smaller than a strand of DNA.
Nanobots are machines that can be directed to produce more of themselves, or more of whatever else you’d like. And because this takes place at an atomic scale, these nanobots can pull apart any kind of material—soil, water, air—atom by atom, and use these now raw materials to construct just about anything.
Progress has been surprisingly swift in the nano-world, with a bevy of nano-products now on the market. Never want to fold clothes again? Nanoscale additives to fabrics help them resist wrinkling and staining. Don’t do windows? Not a problem! Nano-films make windows self-cleaning, anti-reflective, and capable of conducting electricity. Want to add solar to your house? We’ve got nano-coatings that capture the sun’s energy.
Nanomaterials make lighter automobiles, airplanes, baseball bats, helmets, bicycles, luggage, power tools—the list goes on. Researchers at Harvard built a nanoscale 3D printer capable of producing miniature batteries less than one millimeter wide. And if you don’t like those bulky VR goggles, researchers are now using nanotech to create smart contact lenses with a resolution six times greater than that of today’s smartphones.
And even more is coming. Right now, in medicine, drug delivery nanobots are proving especially useful in fighting cancer. Computing is a stranger story, as a bioengineer at Harvard recently stored 700 terabytes of data in a single gram of DNA.
On the environmental front, scientists can take carbon dioxide from the atmosphere and convert it into super-strong carbon nanofibers for use in manufacturing. If we can do this at scale—powered by solar—a system one-tenth the size of the Sahara Desert could reduce CO2 in the atmosphere to pre-industrial levels in about a decade.
The applications are endless. And coming fast. Over the next decade, the impact of the very, very small is about to get very, very large.
Final Thoughts
With the help of artificial intelligence and quantum computing over the next decade, the discovery of new materials will accelerate exponentially.
And with these new discoveries, customized materials will grow commonplace. Future knee implants will be personalized to meet the exact needs of each body, both in terms of structure and composition.
Though invisible to the naked eye, nanoscale materials will integrate into our everyday lives, seamlessly improving medicine, energy, smartphones, and more.
Ultimately, the path to demonetization and democratization of advanced technologies starts with re-designing materials— the invisible enabler and catalyst. Our future depends on the materials we create.
(Note: This article is an excerpt from The Future Is Faster Than You Think—my new book, just released on January 28th! To get your own copy, click here!)
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This article originally appeared on diamandis.com. Read the original article here.
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#437141 Reviewing progress in the development of ...
Researchers at University of California, Yale University, Stanford University, University of Cambridge and Seoul National University have recently carried out a study reviewing recent efforts in the development of machine-learning-enhanced electronic skins. Their review paper, published in Science Robotics, outlines how these e-skins could aid the creation of soft robots with touch-like capabilities, while also delineating challenges that are currently preventing their large-scale deployment. Continue reading
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