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April 2019 | Science Highlights, Announcements & Upcoming Events
XSEDE helps the nation's most creative minds discover breakthroughs and solutions for some of the world's greatest scientific challenges. Through free, customized access to the National Science Foundation's advanced digital resources, consulting, training, and mentorship opportunities, XSEDE enables you to Discover More. Get started here.
Science Highlights
Supercomputers Help Supercharge Protein Assembly
XSEDE allocations on Stampede2 and Comet speed simulation of protein oligomers
Using supercomputers, scientists are just starting to design proteins that self-assemble to combine and resemble life-giving molecules like hemoglobin.
Through computation time awarded by XSEDE, a science team has designed proteins that self-assemble to combine and resemble life-giving molecules like hemoglobin. The scientists say their methods could be applied to useful technologies such as pharmaceutical targeting, artificial energy harvesting, 'smart' sensing and building materials, and more.
Simulation of the Ceru+ 32/GFP− 17 protomer with protein arrangements based on the cryo-EM data. Credit: Taylor et al.
A Basic Switch
Bridges Simulations Explain Lab Results in pH-Dependent Life Process
Large changes in protein-chain folding accompany an acidity-dependent switch between the two modes of an important life process called electron transport, Georgia Tech scientists have suggested. Using simulations on the XSEDE-allocated Bridges system at the Pittsburgh Supercomputing Center (PSC), the team has explained otherwise mysterious lab results. The finding sheds light on a process central to plants building sugars from sunlight, higher organisms using those sugars for energy and the development of some human diseases.
At high pH, the simulations show, a tight, hairpin-shaped bend in the protein (left) gives way to a wobbly, random coil (right). Reprinted with permission from J. Phys. Chem. B 2017,121,15, 3536-3545. Copyright 2017 American Chemical Society.
Program Announcements
Link your ORCID iD to your XSEDE User Profile
XSEDE is integrating its services with the  ORCID  ecosystem in order to make it easier to connect your XSEDE activities to your science results. This summer, XSEDE will be able to post your allocation awards to your ORCID profile. To participate in this opportunity and help communicate the impact of XSEDE and the Service Provider resources, you need to link your ORCID iD to your XSEDE user account. To do so, sign in to the  XSEDE User Portal , select "Profile" under the "My XSEDE" tab at the top of the page, then select "Manage your ORCID iD" on the left. Questions may be directed to .
Share your XSEDE-enabled success!
XSEDE resources, services, and support enable inquiry, discovery, innovation, and learning for researchers and educators across the country. We want to hear from you! What has XSEDE helped you achieve? XSEDE staff will review the information you submit through a short form on the User Portal and may highlight your work in reports, publications, social media, and other outreach vehicles that target your scientific colleagues, funding agency personnel, and others.
This form may be accessed through logging in to the XSEDE User Portal, and selecting "Share Your XSEDE Science Achievements" from the bar on the left-hand side of the page, or through the link below.
Community Announcements
IEEE MGA & IEEE TA announce IEEE DataPort
IEEE MGA and IEEE TA are proud to introduce IEEE DataPort™, a valuable new resource for all IEEE Members. IEEE DataPort is a valuable, easily accessible data platform that can significantly enhance your research efforts. It is already being used by over 45,000 individuals across the globe.  Click here to go directly to IEEE DataPort ! Using IEEE DataPort™, you can  upload and store datasets for free , independently of or in conjunction with paper submission.
Apply by April 12 for Open Science Grid User School 2019
Applications for the Open Science Grid (OSG) User School 2019 are being accepted through April 12, 2019. The event will take place July 15-19 at the University of Wisconsin in Madison and is intended to educate researchers (students, staff, and faculty) how to use high throughput computing to benefit their research. All basic travel, hotel, and food costs will be covered for applicants accepted to attend.
Early bird registration for LCI Intermediate Workshop closes April 15!
May 13-17, 2019
University of Oklahoma 
Norman, OK 
Do you have some experience as an HPC system administrator and want to expand your skills? Then this is the workshop for you!
  • Strengthen your overall knowledge of HPC system administration
  • Focus in depth on file systems and storage, HPC networks, and job schedulers
  • Get hands-on training and discuss real-life stories with experienced HPC administrators
  • Learn techniques for high performance data transfers using a ScienceDMZ
Early bird registration ends April 15!
Not ready for the Intermediate level? Check out the LCI Introductory Workshop, August 19-23, 2019 at Rutgers University Inn & Conference Center in New Brunswick, NJ.
Apply by April 26 for SGCI's summer student programs!
The Science Gateways Community Institute (SGCI) offers summer programs for students! Apply by April 26 for:
SGCI also welcomes organizations interested in hosting an intern to do gateway-related development during the summer of 2019 to  submit an application to request an intern by  April 26, 2019.  SGCI's Workforce Development service area can either select an intern for you, or you can recommend a student that you'd like to work with. If you decide to recommend a student, you'll need to provide their details on the form. Questions? Email us at  help@science gateways .org .
PEARC19 accepting visualizations, posters, and BoFs through May 1
PEARC19 is now accepting  Poster, Visualization, and BoF  submissions through  May 1 .
Proposals for  special events  will still be accepted through  June 5  and will be accommodated as time and space allow.
Presentations may address any topic related to advanced research computing, but topics consistent with one or more of the following technical tracks are of particular interest.
Technical Tracks for PEARC19 include:
  • Machine Learning and Artificial Intelligence
  • Advanced Research Computing Software and Applications
  • Facilitation of Advanced Research Computing
  • Workforce Development and Diversity
Stay tuned as conference registration will open soon!
Submit abstracts for ModSim 2019 by May 3, 2019
The ModSim 2019 Workshop on Modeling & Simulation o f Systems and Applications will be help August 14-16, 2019 at the University of W ashington, Seattle. ModSim is soliciting community input in the form of abstracts through May 3, 2019. If accepted, author(s) will be invited to offer a presentation at the annual gathering of our community, the ModSim 2019 Workshop . The overarching theme for this year's workshop is Full-system Modeling and Simulation. The emphasis will be on methodologies, tools, best practices, projects, and initiatives that aim to address the challenges and achieve the goal of modeling performance of full systems under a realistic application workload.
AIDR (Artificial Intelligence for Data Discovery and Reuse) 2019 begins May 13
Supported by the NSF scientific data reuse initiative, AIDR (Artificial Intelligence for Data Discovery and Reuse) 2019 is a conference aiming to find innovative solutions to accelerate the dissemination and reuse of scientific data in the data revolution. The explosion in the volume of scientific data has made it increasingly challenging to find data scattered across various platforms. At the same time, increasing numbers of new data formats, greater data complexity, a lack of consistent data standards across disciplines, metadata or links between data and publications make it even more challenging to evaluate data quality, reproduce results, and reuse data for new discoveries. AIDR 2019 provides a platform for AI/ML researchers, data professionals, and scientists to come together and benefit from mutual expertise to address these data challenges and to facilitate the next breakthroughs in science and technology using the power of AI and scientific data. Quality submissions from academia, industry and other communities are all welcomed.
AIDR is organized by the Pittsburgh Supercomputing Center and the Carnegie Mellon University Libraries and will be hosted at Carnegie Mellon. Register now .
Register now for the 2019 Petascale Computing Institute
Registration is now open for the Petascale Computing Institute on August 19 – 23, 2019.
The goal of the institute is to teach participants to scale their computational codes to leadership-class computing systems. The content is targeted for individuals conducting research and scholarship in all disciplines, including graduate and undergraduate students, postdocs, faculty, researchers, scholars, educators, and practitioners in academia, industry and government agencies. The Institute is free and open to everyone. More information regarding the agenda, locations, and how to register may be found at the link below.
Upcoming Dates and Deadlines