Locked, Not Loaded

Simulations Show how HIV Drug Traps Virus in an Inactive State

Though AIDS survival is up and new cases are down, the HIV virus is still a major cause of sickness and death. Juan Perilla of the University of Delaware and his colleagues used the Anton 2 system at the Pittsburgh Supercomputing Center to understand better how HIV “matures” to its active state. They found that a class of anti-AIDS drugs may work by locking the virus in its immature form, suggesting a route toward new treatments. 

Read more: Locked, Not Loaded

You Break It, You Understand It

Bridges Helps Quantum Chemists Understand Break-up of Atmospheric Chemicals

The U.S. Air Force would like to detect remotely when bad guys have fired a rocket. They’d also like, in an emergency, to seed the atmosphere to damp down communication disruptions from solar flares. To better understand the very different chemicals involved in these two problems, quantum chemist Peter B. Armentrout and his team at the University of Utah turned to the XSEDE supercomputers Bridges at PSC and Comet at San Diego Supercomputer Center. 

Read more: You Break It, You...

Snapping into Place

Anton 2 Simulations Give Clue to Poorly Understood Role of Cellular “Bricks”

Tubulin proteins are the cell’s “Lego bricks,”connecting with themselves into tubular structures that help give living cells shape and stiffness. But the protein may also play a role in energy generation by the cell’s mitochondria, with individual tubulin “bricks” sticking to the surface of mitochondria by a poorly understood mechanism. Scientists at the National Institute of Standards and Technology and elsewhere used the Anton 2 system hosted at PSC to unravel how tubulin snaps into place—offering clues to phenomena as different as chemotherapy side effects, cancer, and brain development.

Read more: Snapping into Place

Finding the Balance

Pitt Researchers Use Bridges to Optimize Doctor Visits for Kidney Patients

The biggest causes of death in developed countries—heart disease, cancer, chronic organ failure—are complex conditions that may be best treated by long-term management rather than attempting to “cure” them. Researchers at the University of Pittsburgh have used the Bridges system at PSC to mine a massive database of medical records to optimize preventive doctor visits for individual patients with chronic kidney disease.

Read more: Finding the Balance

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Featured Projects

Brain Image Library (BIL)

A national public resource enabling researchers to deposit, analyze, mine, share and interact with large brain image datasets:

XSEDE Service Provider

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PSC is a service provider of the Extreme Science and Engineering Discovery Environment (XSEDE).