IMPACT April 2012
A P R I L 2 0 1 2
"What's New in XSEDE" (previously "News from XSEDE") is a monthly e-newsletter providing information on scientific discoveries made possible by the Extreme Science and Engineering Discovery Environment, as well as the people, places and programs involved. XSEDE is a five-year high-performance computing project supported by the National Science Foundation.
Supercomputers used to make drug delivery research faster, more efficient
Scientists are developing code for use on the Kraken supercomputer at the National Institute for Computational Sciences to help make more effective use of the body of information on how diseases develop and how drugs can be delivered to combat them. The researchers are conducting virtual experiments at the molecular and atomic level that might take years without the power and speed of the computers.
Shown in the accompanying image is the docking target preparation workflow for HP-D, A.) Identification of the appropriate drug interaction site on oncoprotein. B.) Generation of spheres from showsphere, C.) Manual selection of active site spheres, and D.) Docking grid creation as defined by inclusion boundary box.
Read more about drug delivery research at NICS 
Cornell researchers use XSEDE supercomputers to investigate nanocrystals for photovoltaics and catalysis
Computer models and simulations are helping scientists understand more about how nanocrystals operate -- research enabled by computing resources that include Ranger at the Texas Advanced Computing Center. One study is looking at what controls nanocrystals' shapes and how the shapes change, and the aim is to better understand how they can perform more efficiently, especially in the process of converting energy from the sun into electricity.
Read more about the nantechnology research
XSEDE allocating time to HPC projects with shared memory
Through XSEDE's Novel and Innovative Projects (NIP) initiative, fields of study that differ from the more usual simulation and modeling applications of HPC have begun to take advantage of XSEDE's powerful tools, especially Blacklight, the world's largest shared-memory system at the Pittsburgh Supercomputing Center, as a number of data-focused projects in census analysis, finance trading, genomics, Internet security, and machine learning have received allocations and, in some cases, arrived at new findings.
Read more about XSEDE's NIP initiative
SDSC's Trestles supercomputer speeds clean energy research
A Clean Energy Project team from Harvard University is using Trestles at the San Diego Supercomputer Center to investigate possibilities for the next generation of solar cells as inexpensive fossil fuel replacements. Trestles' power and data-intensive capability allowed the researchers to perform complex calculations and increase their productivity.
Read more about clean energy research at SDSC
Training tomorrow's energy scientists
After attending a workshop in Chile a few years ago, a couple of U.S. researchers were inspired to organize a computational science workshop in Santiago for North American and South American students interested in the application of supercomputers in the energy industry. Included in the event were hands-on sessions with Ranger at the Texas Advanced Computing Center to help students learn more about computational tools and resources available to them.
Note: TACC's article about the workshop also is available in Spanish.
Read more about the advanced computing workshop held in Chile
Read about the workshop in Spanish
XSEDE Scholars Program applications - deadline extended to May 7
The XSEDE Scholars Program provides enhanced learning and networking opportunities for students from underrepresented groups who are interested in high-performance computing. If you are a student, don't miss out on this chance to interact with researchers and computer experts. And, if you know of great candidates, please share this information.
Details and application link for XSEDE Scholars Progra
George Michael fellowship open to applications May 1 through July 1
Exceptional Ph.D. students in HPC and related fields are encouraged to apply for the George Michael HPC Fellowship, which includes a $5,000 honorarium, travel and registration for SC12 in Salt Lake City and SC13.
Read more about the George Michael fellowship (PDF)
Submit an application (via the SC12 submission site)
XSEDE in a nutshell
Following are events, deadlines and opportunities related to XSEDE: