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Supercomputer simulations are giving scientists unprecedented access to a key class of proteins involved in drug detoxification.

The National Institute for Computational Sciences’ (NICS) Kraken supercomputer hosted one of the finalists for this year’s Gordon Bell Prize—to be awarded at the SC11 meeting in Seattle—for their innovative multi-scale studies on blood flow in the brain.

The advent of nanotechnology promises to transform our lives in ways that are still being understood—everything from medicine to electronics to energy production stands to benefit in a disproportionately large way.

Unlike the Arctic, which is notoriously shedding more and more ice every year, the Antarctic sea ice is actually increasing in extent. And while scientists aren’t exactly sure why, they do have a few main suspects. The current culprit of choice is the hole in the ozone layer that hovers over the Antarctic continent.

University of Illinois scientist uses advanced computing to study how global news media can forecast human behavior.

A partnership of 17 institutions today announced the Extreme Science and Engineering Discovery Environment (XSEDE). XSEDE will be the most advanced, powerful, and robust collection of integrated advanced digital resources and services in the world.

Researchers present a new theory on magnetic reconnection, in a recent publication in Nature Physics. The physics of magnetic reconnection is central to understanding the processes that control the magnetosphere, a kind of "global shield" that protects Earth from deadly cosmic radiation coming from solar flares and the solar wind.

As the 2011 recipient of the Peter Kollman Graduate Award in Supercomputing, University of the Sciences in Philadelphia (USP) PhD graduate student Eleonora Gianti will receive 200,000 processor hours on Kraken to support a chemistry-related project.

The Sun's magnetic forces can wreak havoc on Earth's communications satellites, and solar flares might one day affect space weather. To better understand the evolution of our own solar system and the future of mankind, a team lead by Juri Toomre of the University of Colorado is using Kraken to simulate a Sun-like star.

The Jaguar and Kraken supercomputers housed at Oak Ridge National Laboratory’s Leadership Computing Facility and the University of Tennessee’s National Institute for Computational Sciences continued to demonstrate their balanced architectures, taking half the top spots in this year’s High-Performance Computing (HPC) Challenge.

Supercomputer simulations at Oak Ridge National Laboratory are helping scientists unravel how nucleic acids could have contributed to the origins of life.

A research team led by Jeremy Smith, who directs ORNL's Center for Molecular Biophysics and holds a Governor's Chair at University of Tennessee, used UT’s Kraken supercomputer to run molecular dynamics simulations to probe an organic chemical reaction that may have been important in the evolution of ribonucleic acids, or RNA, into early life forms.

Applications are open for awards from the ACS Division of Computers in Chemistry and the National Institute of Computational Sciences (NICS), to be awarded at the Spring 2011 national meeting in Anaheim. The deadline is October 15, 2010.

NIMBioS Tutorial

Join instructors from NIMBioS, iPlant, NICS and other national institutions to learn how to use TeraGrid, the CIPRES Portal, the iPlant Discovery environment, university clusters, and other typically free high performance computing (HPC) resources for phylogenetic analysis.

A lack of treatment, cure, or vaccine for both AIDS and its precursor, HIV, is largely the result of a limited understanding of how all the components of the HIV-1 infection pathway operate. Despite the nearly three decades of study since both afflictions entered the public consciousness in the early 1980s, the most successful treatments currently available consist of antiretroviral drug therapies which, at best, merely slow the infection or disease’s progression.

Researchers working toward a low-cost DNA sequencing tool for medical diagnostics and other uses have proposed a microfluidic device that uses a single-walled carbon nanotube as a nanopore conduit to thread, or translocate, a single strand of DNA from one reservoir with electrolyte to another, analyzing and sequencing the DNA in the process.

Predrag Krstic and Sony Joseph performed atomistic molecular and fluid dynamics simulations using Kraken, the world’s fastest supercomputer managed by academia.

The National Institute for Computational Sciences’ (NICS’s) Cray XT5 supercomputer—Kraken—has been upgraded to become the first academic system to surpass a thousand trillion calculations a second, or one petaflop, a landmark achievement that will greatly accelerate science and place Kraken among the top five computers in the world.

Oak Ridge, TN—The University of Tennessee (UT)

Proteins are made up of different segments, or domains, that may help determine their function and give clues to their evolution. Given that there are thousands of proteins that relate to human diseases, deciphering the various proteins in terms of their domains has enormous medical implications. This domain modeling is precisely what Rekepalli and his colleagues Christian Halloy at NICS and Igor Jouline, leader of the computational biology and bioinformatics group at JICS, have been working to improve.

This story was recently featured in US News and World Report.

Very few things in life are certain. If you live in Southern California, however, rest assured that some time in the next few decades you will experience an earthquake of significant magnitude.

And while the disaster itself is probably unavoidable, knowing which areas will be most affected can do a great deal to mitigate the aftermath. For example, where will the strongest ground movement occur, and how long will the shaking last? Obviously, when it comes to new construction in an area with a high probability of an earthquake in the relatively near future, this knowledge is invaluable. Engineers crave this sort of data when they are designing the buildings of tomorrow.

The world’s fastest academic supercomputer is now up and running. Kraken, a Cray XT5 system located at the National Institute for Computational Sciences (NICS), managed by the University of Tennessee (UT) and funded by the National Science Foundation (NSF), promises to push the limits of simulation science.

Kraken’s ability to simulate phenomena beyond the bounds of observation promises to significantly improve our understanding in multiple scientific arenas. For example, despite our knowledge of the human body, some of the most elementary biological processes remain a mystery, at least for now.

A team led by P.K. Yeung of Georgia Tech is investigating fundamental problems of dispersion in turbulent fluid flow, which plays a crucial role in pollutant transport in both atmospheric and oceanic environments. These numerical simulations allow researchers to track the motions of large numbers of infinitesimally small particles in fluids and closely examine their movement away from one another under the influence of differing lengths and timescales.