
Using AI and a supercomputer simulation, Ken Dill's team drew the equivalent of wanted posters for a gang of proteins that make up COVID-19. With a little luck, one of their portraits could identify a way to arrest the coronavirus with a drug.
When the pandemic hit, it was terrible for the world, and a big research challenge for us, said Dill, who leads the Laufer Center for Physical & Quantitative Biology at Stony Brook University, in Long Island, New York.
For a decade, he helped the center assemble the researchers and tools needed to study the inner workings of proteins - complex molecules that are fundamental to cellular life. The center has a history of applying its knowledge to viral proteins, helping others identify drugs to disable them.
So, when the pandemic came, our folks wanted to spring into action, he said.
AI, Simulations Meet at the Summit The team aimed to use a combination of physics and AI tools to predict the 3D structure of more than a dozen coronavirus proteins based on lists of the amino acid strings that define them. It won a grant for time on the IBM-built Summit supercomputer at Oak Ridge National Laboratory to crunch its complex calculations.
We ran 30 very extensive simulations in parallel, one on each of 30 GPUs, and we ran them continuously for at least four days, explained Emiliano Brini, a junior fellow at the Laufer Center. Summit is a great machine because it has so many GPUs, so we can run many simulations in parallel, he said.
Our physics-based modeling eats a lot of compute cycles. We use GPUs almost exclusively for their speed, said Dill.
Sharing Results to Help Accelerate Research Thanks to the acceleration, the predictions are already in. The Laufer team quickly shared them with about a hundred researchers working on a dozen separate projects that conduct painstakingly slow experiments to determine the actual structure of the proteins.
They indicated some experiments could be done faster if they had hunches from our work of what those 3D structures might be, said Dill.
Now it's a waiting game. If one of the predictions gives researchers a leg up in finding a weakness that drug makers can exploit, it would be a huge win. It could take science one step closer to putting a general antiviral drug on the shelf of your local pharmacy.
Melding Machine Learning and Physics Dill's team uses a molecular dynamics program called MELD. It blends physical simulations with insights from machine learning based on statistical models.
AI provides MELD key information to predict a protein's 3D structure from its sequence of amino acids. It quickly finds patterns across a database of atomic-level information on 200,000 proteins gathered over the last 50 years.
MELD uses this information in compute-intensive physics simulations to determine the protein's detailed structure. Further simulations then can predict, for example, what drug molecules will bind tightly to a specific viral protein.
So, both these worlds - AI inference and physics simulations - are playing big roles in helping drug discovery, said Dill. We get the benefits of both methods, and that combination is where I think the future is.
MELD runs on CUDA, NVIDIA's accelerated computing platform for GPUs. It would take prohibitively long to run its simulations on CPUs, so the majority of biological simulations are done on GPUs, said Brini.
Playing a Waiting Game The COVID-19 challenge gave Laufer researchers with a passion for chemistry a driving focus. Now they await feedback on their work on Summit.
Once we get the results, we'll publish what we learn from the mistakes. Many times, researchers have to go back to the drawing board, he said.
And every once in a while, they celebrate, too.
Dill hosted a small, socially distanced gathering for a half-dozen colleagues in his backyard after the Summit work was complete. If those results turn up a win, there will be a much bigger celebration extending far beyond the Stony Brook campus.
Most recent headlines
05/01/2027
Worlds first 802.15.4ab-UWB chip verified by Calterah and Rohde & Schwarz to be ...
01/06/2026
January 6 2026, 05:30 (PST) Dolby Sets the New Standard for Premium Entertainment at CES 2026
Throughout the week, Dolby brings to life the latest innovatio...
02/05/2026
Dalet, a leading technology and service provider for media-rich organizations, t...
01/05/2026
January 5 2026, 18:30 (PST) NBCUniversal's Peacock to Be First Streamer to ...
01/04/2026
January 4 2026, 18:00 (PST) DOLBY AND DOUYIN EMPOWER THE NEXT GENERATON OF CREATORS WITH DOLBY VISION
Douyin Users Can Now Create And Share Videos With Stun...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
28 participating companies, from start-ups to blue-chips, lead the UK Group as part of the GREAT Britain and Northern Ireland presence across all the Halls at N...
26/03/2026
Arkona Unveils BLADE//planner and Major Usability Enhancements at NAB 2026
Brie Clayton March 26, 2026
0 Comments
New graphical configuration tool and...
26/03/2026
Bitfocus showcases complete control at NAB Show 2026
Brie Clayton March 26, 2026
0 Comments
Continuing development drives advances in security, availa...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...
26/03/2026
Nevion introduces powerful new Panel Builder to enhance VideoIPath broadcast con...
26/03/2026
2026 Oscar Nominated Films Powered by Blackmagic Design
Brie Clayton March 25, 2026
0 Comments
DaVinci Resolve Studio used on 27 of this year's no...
26/03/2026
Leader to present full suite of advanced Test & Measurement solutions at NAB Sho...
26/03/2026
Boston Conservatory to Present New England and Collegiate Premiere of Groundbrea...
26/03/2026
Open the report
Our 2025 report brings together results from 79 business magazine titles across 22 market sectors, published by 49 media owners. Over the year,...
26/03/2026
Editor's note: This post is part of Into the Omniverse, a series focused on ...
26/03/2026
RT Commercial today announced Fiat as sponsor of The Louise Duffy Show on RT Radio 1, Weekdays 3pm 4pm.
The Louise Duffy Show is the home of daytime music...
26/03/2026
That gaming backlog won't clear itself - GeForce NOW is here to help. Stream the latest titles straight from the cloud across a variety of devices.
This we...
26/03/2026
Wayne, N.J., March 26, 2026 Phantom High-Speed announces the latest product li...
25/03/2026
Live match directors Sarah Cheadle (Sky Sports), Rob Levi (TNT Sports), and Andrew Swift (BBC Sport) sit down with the Premier League's Rachel Nightingale t...
25/03/2026
The senior from Upstate New York is manning the mic while also interning for the athletic department's sports-information team
In the live-sports-video ind...
25/03/2026
Synamedia has announced ContentArmor Edge Watermarking, a server-side solution t...
25/03/2026
SES has announced meoSphere, a medium Earth orbit (MEO) satellite network targeted for operation by 2030. The first phase will pair SES-developed software-defin...
25/03/2026
TVU Networks is working with Reuters on a phased migration from satellite to a c...
25/03/2026
Nielsen has announced three senior appointments. Seth Ladetsky has been named Head of Global Sports. Trevor Fellows will lead Nielsen's advertiser and agenc...
25/03/2026
Anoki and Amagi have launched In-Scene Ads powered by Anoki ContextIQ across Amagi's portfolio of in-content ad formats for Free Ad-supported Streaming TV (...
25/03/2026
Arkona Technologies will announce a series of enhancements to its BLADE//runner platform at NAB 2026 (Booth C.1808). The updates focus on usability and workflow...
25/03/2026
Daktronics has installed two tower displays and a video wall in the Lexus Club at Petco Park in San Diego ahead of the 2026 season.
Continuing to improve the ...
25/03/2026
MultiDyne Video & Fiber Optic Systems is celebrating its 50th anniversary as NAB Show 2026 approaches. The company was founded in 1976 by Vincent Jachetta, an N...
25/03/2026
IPC, a provider of integrated communication solutions, will make its NAB 2026 de...
25/03/2026
Live production categories were led by NBC, FOX, and ESPN's NFL coverage...
25/03/2026
The Atlanta Braves and Spectrum have announced a multiyear distribution agreemen...
25/03/2026
(L-R) Charlie Tyrell and Daniel Roher attend The AI Doc: Or How I Became An Apocaloptimist Premiere during the 2026 Sundance Film Festival at The Ray Theatre ...
25/03/2026
Directed By, Spotify's documentary-style series that pulls back the curtain ...
25/03/2026
BTS is so back., This week, the global pop superstars took the stage at New York City's Pier 17 for their first U.S. performance in four years.
Part of Spo...
25/03/2026
How you listen can shape what you hear. That's the idea behind the new Spotify Listening Lounge, an acoustic space at our London headquarters purpose-built ...
25/03/2026
Tape effects taken to the extreme
The latest release from New York-based developer Iconic Instruments is said to accurately recreate the saturation and comp...
25/03/2026
Launched alongside new Vocal Phrases bundle
Sonuscore's latest release has been designed specifically for composers working on fantasy TV, film and game...
25/03/2026
Latest update now live
The latest version of Steinberg's post-production-focused DAW has just arrived, and comes packed with new dialogue editing, sound...
25/03/2026
Rohde & Schwarz joins FormFactor's MeasureOne partner program FormFactor and Rohde & Schwarz advance their partnership for on-wafer RF component character...
25/03/2026
L3Harris Technologies and RFTEQ Pty Ltd signed a memorandum of understanding to ...
25/03/2026
L3Harris delivers combat-ready Torpedo Tube Launch and Recovery system, which deploys and retrieves Iver4 900 autonomous underwater vehicles through submarine t...
25/03/2026
The company expands leadership team under Chief Revenue Officer Amilcar Perez
S...
25/03/2026
Winter Olympic Games Opening Ceremony features in top 10 programmes of the month...
25/03/2026
Share
Copy link
Facebook
X
Linkedin
Bluesky
Email...