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 ...
13/11/2026
The UIM E1 Series wraps its third season this week with the Bombay Sapphire E1 Miami GP, Nov. 11-14, on Biscayne Bay at the Miami Seaplane Base on Watson Island...
13/11/2026
In-venue and creative video staffers at the professional and collegiate level ha...
13/11/2026
Singer-songwriter Benson Boone will headline entertainment for the Discover NHL Winter Classic between the Utah Mammoth and Colorado Avalanche at Rice-Eccles St...
13/11/2026
Blackmagic Design has announced the Blackmagic Ambisonic Microphone, a 7th order ambisonic microphone array that captures spatial audio for immersive video prod...
13/11/2026
SMPTE has announced that The Studio B&H and Riedel Communications will provide the video infrastructure and communications technology for the Solutions Hub at t...
13/11/2026
The Hollywood Professional Association (HPA) has announced the theme and program focus for the 2027 HPA Tech Retreat, which takes place Feb. 14-18, 2027, in La ...
13/11/2026
Football Manager 27 Touch is available on Apple Arcade starting today. The game ...
13/11/2026
MotoGP has announced a two-year media rights agreement with ESPN covering the Un...
13/11/2026
Apple Sports, the free iPhone app, has added the Ultimate Fighting Championship (UFC) to its lineup of supported sports, in time for Saturday's UFC 334. The...
13/11/2026
The NBA and Fanatics Studios, the joint venture between Fanatics and entertainme...
13/11/2026
ESPN held its annual EDGE Innovation Conference last night and offered up an ove...
13/11/2026
Regional sports network gives Ithaca College, SUNY Cortland students a platform to thrive
One of the biggest games in Division III college football will be pla...
13/11/2026
Studer-inspired 500-series PWM compressor unveiled
The HLabs range already includes a couple of Studer-inspired offerings in the form of the PRE169 and EQ16...
13/11/2026
Download Now!
To view the white paper, please enter the following details:
--
First Name* First Name
Company*
Country* Please select your countryA...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Blue Lucy, the workflow orchestration and integration platform for broadcasters, rights owners and localisation companies, today announced an integration with c...
13/11/2026
Krotos announces Black Friday offers on Studio Pro and Studio Max
Brie Clayton November 12, 2026
0 Comments
First-year annual plans start at US$195.99...
13/11/2026
Blackmagic Design Announces Blackmagic Ambisonic Microphone
Brie Clayton November 12, 2026
0 Comments
New 7th order ambisonic microphone with 108 MEMS...
13/11/2026
Meet the Berklee Student Setting Planetary Motion to Music With his compositional platform SoniKosmos, Javier Roqueni aims to make the universe the ultimate i...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , er...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , er...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Share
{alert(Link copied)}).catch(err => {console.error(Failed to copy: , err)}) data-platform=copy_link data-action= class=font-ui-heading py-2 text-sm tex...
13/11/2026
Amagi, the media industry cloud company, today announced a partnership with Golden Times Media Technology (stock code 920021.BJ), a Beijing-based media and tech...
13/11/2026
CGI (TSX: GIB.A) (NYSE: GIB), one of the largest independent IT and business consulting services firms in the world, together with its Malaysian partner, Cedar ...
13/11/2026
SMPTE, the home for media professionals, technologists and engineers, today announced that The Studio B&H and Riedel Communications will provide the video infra...
13/11/2026
iWedia, a global leader in connected TV software solutions, will present its software-first approach to DRAM optimization at Android TV APAC Summit 2026 in Bang...
13/11/2026
Beginning today, November 13, Apple HomeView is available for purchase at Apple Store locations, on the Apple Store online, and in the Apple Store app in select...
13/11/2026
From pediatric research to smart hospitals, AI is helping care teams spend less time on routine tasks and more time with patients.
Health systems and startups...
12/11/2026
Industry leaders examine how Dynamic Media Facility, Media eXchange Layer, and c...
12/11/2026
The junior Tar Heel is embracing the technical and creative challenges of live production while emerging as a leader and mentor in the control room...
12/11/2026
Gracenote, Nielsen's content intelligence business, has released its fifth a...
12/11/2026
RTL Deutschland will bring the NHL to free-to-air TV in Germany starting Nov. 30...
12/11/2026
Clear-Com supported On Air 2026, a 24-hour student-led broadcast connecting 45 u...
12/11/2026
uniqFEED has opened a Remote Operations Center (ROC) in Madrid, Spain. It is already operational, delivering virtual advertising for LaLiga matches. The ROC is ...
12/11/2026
Disney, ESPN and the NBA will present Dunk the Halls, the third real-time animated NBA game using Sony's Beyond Sports data visualization technology, on Chr...
12/11/2026
Van Wagner has launched Van Wagner RELAY, a digital platform for official athlet...
12/11/2026
Deal brings together two of the industry's most established graphics brands and significantly expands Vizrt's footprint in U.S. sports and regional broa...
12/11/2026
Euro TV Production GmbH of Austria has upgraded its outside broadcast vehicle with Lawo technology. The mc 36 Classic console in service since 2019 was replaced...
12/11/2026
Tagboard has launched Spark Resize, an AI-assisted tool now in beta that takes an existing graphic and produces a new version for a different aspect ratio or sc...
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.
