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July 2018 | Science Highlights, Announcements & Upcoming Events
The Extreme Science and Engineering Discovery Environment (XSEDE) is an NSF-funded single virtual organization which connects scientists with advanced digital resources. People around the world use these resources and services — things like supercomputers, collections of data, expert staff and new tools — to improve our planet. Learn how XSEDE can enable your research here .
Science Highlights
XSEDE Supercomputers Help Design Mutant Enzyme that Eats Plastic Bottles
PET plastic, short for polyethylene terephthalate, is the fourth most-produced plastic and is used to make things like beverage bottles and carpets, most of which are not being recycled. Some scientists are hoping to change that, using XSEDE-allocated supercomputers to engineer an enzyme that breaks down PET. They say it's a step on a long road toward recycling PET and other plastics into commercially valuable materials at industrial scale.
Electrostatic potential distribution of PETase structure. Image courtesy of Gregg Beckham.
Creating Ultra-Accurate Molecular Models by Applying Machine Learning Techniques
With the help of XSEDE-allocated resources, specifically the GPU-computing power and capabiliities provided by Comet and Maverick at TACC, a team of researchers led by UC San Diego's Department of Chemistry and Biochemistry and the San Diego Supercomputer Center (SDSC) are pioneering the use of machine learning techniques to develop models for simulations of Earth's most critical element water that can be extended to other generic molecules with what researchers call "unprecedented accuracy."
Machine learning techniques predict quantum mechanical many-body interactions in water. Shown is an example using neural networks for a water trimer (top left) from a simulation of liquid water (top right). Molecular descriptors encode the structural environment around oxygen atoms (red) and hydrogen atoms (white). When used as input for neural networks (blue boxes for oxygen, orange boxes for hydrogen), many-body energies can be calculated accurately. Credit: Andreas Goetz and Thuong Nguyen, SDSC/UC San Diego
Brain Imaging Library Offers Data, Metadata for State-of-the-Art 3D Volume Images
On June 19, PSC's Derek Simmel addressed the XSEDE Extended Collaborative Support Service's (ECSS) monthly symposium on the Brain Image Library now being built by PSC and its collaborating institutions. The BIL, funded as part of the National Institutes of Health's Brain Research through Advancing Innovative Neurotechnologies (BRAIN) Initiative, will archive 3D volume image data of animal brains obtained using state-of-the-art microscopes operated in laboratories across the U.S. The BIL will make the data and associated metadata available to scientists who are studying the function of all brain cells, tissues and structures to answer big questions about how brains work and how to protect brain health. 
NSF Office of Advanced Cyberinfrastructure Announces Core Research Program - New Solicitation NSF 18-567
The Office of Advanced Cyberinfrastructure (OAC) is pleased to announce its core research program solicitation, with the goals of supporting all aspects of advanced cyberinfrastructure (CI) research that will significantly impact the future capabilities of advanced research CI, as well as the research career paths of cyber scientists and engineers. Through this solicitation, OAC seeks to foster the development of new knowledge in the innovative design, development, and utilization of robust research CI.
Potential principal investigators (PIs) are strongly encouraged to contact an OAC cognizant program director listed in this solicitation with a 1-page project summary (with project overview, intellectual merit, and broad impact) for further guidance. OAC plans to hold a webinar for potential PI's and will announce it in the near future. The window for this proposal is November 1-15, 2018.
XCI Updates
The XSEDE Cyberinfrastructure Integration (XCI) team released an upgrade to the Information Publishing Framework (IPF) software (version 1.4) that enables allocated and unallocated/campus service providers to publish GPU information along with existing CPU, software, and other system information. Other improvements also enable Science Gateways and Community Software Area (CSA) owners to advertise their software and support contact coordinates thru XSEDE software search interfaces. Dan Voss, Campus Champions Fellow for XCI, is testing virtual cluster software developed with the help of staff at SDSC at a campus cluster in Nebraska to enable flexible configurations on campus resources.
XSEDE Seeking Satellite Sites for XSEDE HPC Monthly Workshop Series
XSEDE is pleased to announce a regular series of remote workshops on High Performance Computing topics. These hands-on workshops provide a convenient way for researchers to learn about the latest techniques and technologies of current interest in HPC. We are currently accepting satellite sites for:
  • October 2-3: MPI
  • November 6: GPU Computing Using OpenACC
  • December 4-5: BIG DATA
You, or another representative of your institution, should contact us if you are interested in hosting a remote site. Satellite sites MUST be able to provide a facility capable of two-way video for the duration of the workshop. There should also be a full time TA available to assist with local technical issues. An AV system test will be scheduled sometime before each workshop. Failure to complete a successful AV test prior to an event and subsequent AV issues during the workshop my affect the priority level of your site for future events. Address any questions regarding course content to John Urbanic ( ) and questions regarding registration to Tom Maiden ( ).
Upcoming Events
Early-Bird registration for Gateways 2018 now open!
Early-bird registration  for Gateways 2018, which will be held at the University of Texas, Austin, September 25-27, is open through Monday, August 6. (Regular registration closes Friday, September 7.) Book your hotel now for the best rates! Use the following hyperlinks to check out the conference program , submit an abstract for the poster session (by August 1), or reserve a space at the Resource Expo .
Questions? Email .
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