Sony Pixel Power calrec Sony

AI Draws World's Smallest Wanted Posters to Apprehend COVID

16/10/2020

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.
LINK: https://blogs.nvidia.com/blog/2020/10/15/ai-hpc-covid-stonybrook/...
See more stories from nvidia

Most recent headlines

05/01/2027

Worlds first 802.15.4ab-UWB chip verified by Calterah and Rohde & Schwarz to be demoed at CES 2026

Worlds first 802.15.4ab-UWB chip verified by Calterah and Rohde & Schwarz to be ...

04/08/2026

Dalet Announces Commercial Availability of Dalia, Bringing Media-Aware Agentic AI to Enterprise Productions

Dalet, a leading technology and service provider for media-rich organizations, t...

04/07/2026

Detective Conan: Fallen Angel of the Highway Opens in Dolby Cinemas Across Japan, Presented in Dolby Atmos and Dolby ...

April 7 2026, 19:00 (PDT) Detective Conan: Fallen Angel of the Highway Opens in...

01/06/2026

Dolby Sets the New Standard for Premium Entertainment at CES 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 Flex LTS Delivers Smarter Search, Faster Editing, and an AI-Ready Foundation for Modern Media

Dalet, a leading technology and service provider for media-rich organizations, t...

01/05/2026

NBCUniversal's Peacock to Be First Streamer to Integrate Dolby's Full Suite of Premium Picture and Sound Innovations

January 5 2026, 18:30 (PST) NBCUniversal's Peacock to Be First Streamer to ...

09/04/2026

Hearst Taps Merzigo to Expand Presence on YouTube, Facebook

Share Copy link Facebook X Linkedin Bluesky Email...

09/04/2026

Fox Jumps Into Prediction Markets with Kalshi Integration

Share Copy link Facebook X Linkedin Bluesky Email...

09/04/2026

NAB Show: Kokusai Denki To Feature New, Affordable 4K Broadcast Camera

Share Copy link Facebook X Linkedin Bluesky Email...

09/04/2026

Corus Taps Appear for IP-First Operations

Share Copy link Facebook X Linkedin Bluesky Email...

09/04/2026

2026 NAB Show Exhibitor Insights: Big Blue Marble

Share Copy link Facebook X Linkedin Bluesky Email...

09/04/2026

FCC Extends Audible Crawl Rule Waiver for 18 Months

Share Copy link Facebook X Linkedin Bluesky Email...

09/04/2026

Pliant Technologies Showcases Expanded Accessories at NAB...

New Charging, Connectivity, and Mounting Solutions Now Available LAS VEGAS, APRIL 8, 2026 Pliant Technologies will highlight a range of new accessories at th...

09/04/2026

Media Links Brings Ultra Resilient IP Transport Proven at...

As live production continues its shift to IP, the challenge is no longer adoption it's reliability. At NAB Show 2026 (Booth W2033), Media Links will demon...

09/04/2026

QuickLink Launches StudioPro Town Hall at 2026 NAB Show

QuickLink, a leading provider of award-winning video production and remote guest contribution solutions, launches its new AI-powered add-on for its StudioPro p...

09/04/2026

The Hive Group Releases White Paper on the FCC Upper C-Ba...

The Hive Group has published a new white paper, No Safe Harbor: Why the FCC's Upper C-Band Auction Demands Early Action from Broadcasters ahead of NAB Sho...

09/04/2026

Saranyu Technologies Renews VisualOn Optimizer VoD Subscr...

Saranyu Technologies today announced the renewal of its Optimizer VoD subscription with VisualOn. The announcement coincides with NAB Show 2026, taking place Ap...

09/04/2026

April 08, 2026

New technique for synthesizing branched molecules could accelerate the development of future medicines Scripps Research chemists solve a longstanding problem in...

08/04/2026

SVG College Sports Media Awards 2026: Entry Deadline is Monday, April 13

The deadline to enter the 18th Annual SVG College Sports Media Awards in association with NACDA is rapidly approaching! Submit your entries to this year's c...

08/04/2026

SVG Campus Shot Callers: Trever Sheets, Senior Director, ACC Network, Virginia Tech

The Pittsburgh product helps lead more than 100 annual ESPN broadcasts as part o...

08/04/2026

SVG Sit-Down: Harmonic's Jean Macher on Turning Live Sports Content Into a Smarter Monetization Engine

Dynamic ad insertion, AI-based technologies, programmatic advertising are some o...

08/04/2026

Announcing the 2026 Fellows for the Sundance Institute Cultural Impact Residency on Sundance Collab

Seven Fellows Selected for Second Year of Residency in Honor of Social Justice L...

08/04/2026

From Tokyo to the World: Watch Bad Bunny's Billions Club Live Concert on Spotify

On March 7, Bad Bunny made history with his first-ever performance in Asia, taki...

08/04/2026

De Tokio para el mundo: Mira el concierto Billions Club Live de Bad Bunny en Spotify

El 7 de marzo, Bad Bunny hizo historia con su primera presentaci n en Asia, subi...

08/04/2026

Tube Lab from Fuse Audio Labs

New channel strip plug-in revealed The latest plug-in to be added to the Fuse Audio Labs line-up emulates a selection of vintage hardware units, combining c...

08/04/2026

Blue Cat Audio release Axiom 2.3

Guitar & bass multi-effects software overhauled Blue Cat Audio's flagship guitar and bass multi-effects software has recently received a significant upd...

08/04/2026

Merging Technologies launch Pyramix 16

PanNoir mixer integration, Dolby Atmos Renderer & more Merging Technologies have just launched Pyramix 16, the latest major update to their renowned DAW sof...

08/04/2026

Updating QUARTZ Router Module Firmware Over-The-Air

Applicable Products Part number Description QUARTZ-22-LTE (EU) Dual Port Dual SIM LTE Router (EU) QUARTZ-COMPACT-11-LTE (EU) Single Port Compact LTE ...

08/04/2026

YEP September 2025 Newsletter (2)

The September 19, 2025 YEP Newsletter highlights a group visit to the Academy Museum of Motion Pictures, where participants explored exhibits showcasing the art...

08/04/2026

Proven On Orbit: L3Harris Congratulates Missile Defense Agency for Receiving Top Defense Honor for HBTSS

The L3Harris HBTSS satellite is proven on orbit, successfully demonstrating trac...

08/04/2026

From Earth to Mars: Resilient Communications Powering the Space Economy

Image Credit: NASA. Artist rendering of a space communications satellite in orbit, representative of the resilient, multiband infrastructure supporting mission ...

08/04/2026

Precision in Practice: Flight Test Confirms Key Air-to-Air Capabilities

Latest evaluation validates image quality, Inertial Navigation System performance and long-range tracking in operational flight conditions....

08/04/2026

Gen Alpha Leads Shift to AI-Powered Entertainment Search, Discovery and Recommendations

New Gracenote study finds behavioral change well underway, but trust in AI-gener...

08/04/2026

Media Links to Focus on IP Transport Solutions at 2026 NAB Show

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Telestream and Mimir Integration Facilitates Real-Time Pr...

Integration eliminates ingest bottlenecks by ensuring content is immediately usable across cloud and hybrid editorial workflows. See it at NAB 2026. Nevada Cit...

08/04/2026

Dalet Announces Commercial Availability of Dalia Bringing...

Dalet, a leading technology and service provider for media-rich organizations, today announced the commercial availability of Dalia, its media-aware, agentic AI...

08/04/2026

Synamedia unveils Senza Ignite to transform deployed devi...

Leading video software provider Synamedia today announced Senza Ignite, a cloud-based platform that transforms existing connected devices through a single firmw...

08/04/2026

Appear works with Corus to transform national news contri...

Modernised architecture increases operational control and agility, while reducing cost and simplifying nationwide media transport across affiliates and news bur...

08/04/2026

LynTec to Showcase High Density Power Control Solutions f...

Company to Feature DMX Dual Relay, High-Density 48-Channel Relay Panels, and New Private Label Power Program LynTec, a leading manufacturer of innovative ele...

08/04/2026

BCE integrates BCNEXXT Vipe to power cloud playout in Med...

Broadcasting Center Europe (BCE), a European media technology and services partner, today announces a technology partnership with BCNEXXT, a Netherlands-based c...

08/04/2026

Encompass Strengthens Global Media Operations with Expans...

Encompass Digital Media today announced the expansion of its Master Control Room (MCR) facility in Riga, Latvia, establishing it as one of the most advanced and...

08/04/2026

Synamedia lights up Las Vegas with innovations that will...

Leading video solutions provider Synamedia is back at The 2026 NAB Show with innovations that connect tomorrows audiences today. On display will be a range of t...

08/04/2026

COW Jobs: Director Needed for WWII Indie Docudrama

COW Jobs: Director Needed for WWII Indie Docudrama Brie Clayton April 8, 2026 0 Comments Director Needed for WWII Indie Docudrama March 17, 2026COW ...

08/04/2026

ESPN Expands Global Reach on Disney+

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Broadcast Industry Initiatives Promise To Speed Adoption of ST 2110

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Remembering Television's Role in the U.S. Bicentennial

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Synamedia Unveils AI by Quortex

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Carrie Healey Joins NAB as Vice President of Communications

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Amagi Launches Newspulse

Share Copy link Facebook X Linkedin Bluesky Email...

08/04/2026

Marshall Electronics Unveils CV376 NDI HX3 HDMI POV Camer...

Marshall Electronics introduces its latest POV camera with the new CV376 Compact NDI |HX3 HDMI POV Camera at NAB 2026 (Booth C8339). Designed for versatile 4K c...