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Frontier ORNL

Breaking Benchmarks: Frontier Supercomputer Sets New Standard in Molecular Simulation

When scientists pushed the world’s fastest supercomputer to its limits, they found those limits stretched beyond even their biggest expectations. The Frontier supercomputer at the Department of Energy’s Oak Ridge National Laboratory set a new ceiling in performance when it debuted in 2022 as the first exascale system in history…
Matt LakinMatt LakinMay 13, 20246 min
water molecules

Something in the Water Does Not Compute

Computational scientists at the Department of Energy’s Oak Ridge National Laboratory have published a study in the Journal of Chemical Theory and Computation that questions a long-accepted factor in simulating the molecular dynamics of water: the 2 femtosecond (one quadrillionth of a second) time step. The femtosecond is a timescale…
Coury TurczynCoury TurczynMay 6, 20247 min

ORNL and SLAC Team Up for Breakthrough Biology Projects

Plans to unite the capabilities of two cutting-edge technological facilities funded by the Department of Energy’s Office of Science promise to usher in a new era of dynamic structural biology. Through DOE’s Integrated Research Infrastructure, or IRI, initiative, the facilities will complement each other’s technologies in the pursuit of science…
Coury TurczynCoury TurczynMay 6, 202410 min

New Data Processing Automation Grows Plant Science at ORNL

At the Department of Energy’s Oak Ridge National Laboratory, scientists studying plant characteristics have access to sophisticated robotic imaging tools and sensors at the Advanced Plant Phenotyping Laboratory, or APPL. This greenhouse-like lab offers one of the most diverse suites of imaging capabilities for plant phenotyping worldwide, letting scientists quickly…
Betsy SonewaldBetsy SonewaldApril 15, 20245 min

Fungal ‘Bouncers’ Patrol Plant-Microbe Relationship

By Stephanie Seay, ORNL A new computational framework created by Oak Ridge National Laboratory researchers is accelerating their understanding of who's in, who's out, who’s hot and who's not in the soil microbiome, where fungi often act as bodyguards for plants, keeping friends close and foes at bay. The research…
OLCF Staff WriterOLCF Staff WriterJanuary 17, 20246 min
TFIIH protein complex

New Insights Into a Shapeshifting Protein Complex

Transcription factor IIH, or TFIIH, pronounced “TF two H,” is a veritable workhorse among the protein complexes that control human cell activity. It plays critical roles both in transcription — the highly regulated enzymatic synthesis of RNA from a DNA template — and in the repair of damaged DNA. But…
Coury TurczynCoury TurczynJuly 7, 20238 min
Researchers created high-resolution computer simulations that revealed incredibly dynamic movement of H1N1 glycoproteins. (credit: Lorenzo Casalino / Amaro Lab / UC San Diego)

ORNL Supercomputing Resources Support Simulation of Influenza Virus Showing Universal Vaccine Promise

According to the World Health Organization, each year influenza infects an estimated 1 billion people worldwide. Between 3 and 5 million of these cases are severe, and up to 650,000 cases result in influenza-related respiratory deaths. Seasonal flu vaccines are reformulated each year to match the dominant strains, and when…
Quinn BurkhartQuinn BurkhartFebruary 22, 20235 min

Autocoding Cancer

An algorithm developed by the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) in partnership with the National Cancer Institute (NCI) is speeding up classification, or coding, of cancer pathology reports. The early results from the Cancer Moonshot program show that the algorithm dramatically reduces the time it…
Betsy SonewaldBetsy SonewaldFebruary 10, 20236 min

Computational Study Finds Genetic Links, Therapy Targets for Varicose Veins

Media Contact: Stephanie G Seay As part of a multi-institutional research project, scientists at the Department of Energy’s Oak Ridge National Laboratory leveraged their computational systems biology expertise and the largest, most diverse set of health data to date to explore the genetic basis of varicose veins. The team identified…
OLCF Staff WriterOLCF Staff WriterJanuary 30, 20236 min

Predicting Protein Targets and the Molecules that Bind with Them

When the COVID-19 pandemic brought the world to a standstill in 2020, pharmaceutical companies countered with remarkable speed to develop mRNA vaccines by the end of that year. Creating new antiviral drugs to treat those who became infected by the deadly coronavirus took about another year of work—astoundingly quick compared…
Coury TurczynCoury TurczynNovember 14, 20228 min

Solving the Protein Puzzle

A simple scoop of soil or water can hold an entire ecosystem–potentially millions or more microscopic organisms and the countless proteins they rely on to survive. Computations performed at the U.S. Department of Energy’s Oak Ridge National Laboratory could help count, sort and catalog each of those proteins in record…
Matt LakinMatt LakinOctober 28, 20225 min

Fast-Tracking Medical Discovery

The world’s fastest supercomputer could help discover the next great cure hiding in plain sight. Researchers at the U.S. Department of Energy’s Oak Ridge National Laboratory used Frontier, the world’s first exascale computer, to scan hundreds of thousands of biomedical concepts from millions of scientific publications in search of potential…
Matt LakinMatt LakinOctober 25, 20226 min

Supercomputing for Swift Protein Modeling

Uncovering the molecular structures of proteins can help scientists elucidate biological functions of proteins and search for drug candidates for diseases. To better understand proteins, scientists can use imaging techniques to probe their molecular structures. However, many imaging techniques fall short of capturing details at the atomic level. That’s why…
Rachel McDowellRachel McDowellJanuary 25, 20226 min

Scientists Use Summit Supercomputer, Deep Learning to Predict Protein Functions at Genome Scale

by Kim Askey, [email protected], 865.576.2841 A team of scientists led by the US Department of Energy’s (DOE's) Oak Ridge National Laboratory (ORNL) and the Georgia Institute of Technology (Georgia Tech) is using supercomputing and revolutionary deep learning tools to predict the structures and roles of thousands of proteins with unknown…
OLCF Staff WriterOLCF Staff WriterJanuary 10, 202211 min

Multi-Institutional Team Earns Gordon Bell Special Prize Finalist Nomination for Rapid COVID-19 Molecular Docking Simulations

One of the biggest challenges of drug discovery lies in the fact that scientists must search through an almost infinite space of chemical compounds to find one that might be capable of interfering with the infectious disease process. When the SARS-CoV-2 virus that causes COVID-19 began sweeping the globe, scientists…
Rachel McDowellRachel McDowellNovember 18, 20208 min