Frontier Quantum Chemistry Calculations Nominated to Win HPC’s Highest Prize

Researcher Giuseppe Barca looks at a molecular dynamics simulation on a computer screen.

Featured

Frontier Quantum Chemistry Calculations Nominated to Win HPC’s Highest Prize

Researchers led by the University of Melbourne, Australia, have been nominated for the Association for Computing Machinery’s 2024 Gordon Bell Prize in supercomputing for conducting a quantum molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of its kind. The team also includes researchers from AMD, QDX…

Jeremy RumseyOctober 17, 2024

Featured Science

Game-Changing Quantum Chemistry Calculations Push New Boundaries of Exascale Frontier

The world’s most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of its kind. The simulation was conducted by a team of researchers at the University of Melbourne, the Department…

Jeremy RumseyJuly 17, 2024

Technology

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 TurczynNovember 14, 2022

Science

Oak Ridge National Laboratory joins ATOM Consortium to Accelerate Drug Discovery

The Accelerating Therapeutics for Opportunities in Medicine, or ATOM, consortium today announced the U.S. Department of Energy’s Oak Ridge, Argonne and Brookhaven national laboratories are joining the consortium to further develop ATOM’s artificial intelligence, or AI-driven, drug discovery platform. The public-private ATOM consortium aims to transform drug discovery from a…

Katie BetheaMarch 31, 2021

Science

Supercomputing Aids Scientists Seeking Therapies for Deadly Bacterial Disease

Francisella tularensis, a bacterium that causes the illness tularemia (also known as “rabbit fever”), is one of the most hostile organisms on the planet. Once the bacterium enters the body and tularemia sets in, an infected person can experience a range of symptoms, from ulcers to tonsillitis to pneumonia that…

Rachel McDowellMay 18, 2020

Science

Titan Helps Researchers Suck Mystery Out of Cell’s ‘Vacuum Cleaners’

In the fight against cancer, cancer cells often find ways to fight back. One means is by stocking the cell membrane with proteins that pump foreign substances—including anticancer drugs—out of the cell. This trait can result in multidrug resistance that undermines the effectiveness of cancer treatment. To combat this defense…

Jonathan HinesSeptember 19, 2017

drug discovery