April 2021 | Science Highlights, Announcements & Upcoming Events
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Science Highlights
Accelerating Alzheimer's Research
XSEDE-allocated supercomputers assist in study of nearly 50,000 brain scans
Access to XSEDE-allocated supercomputers has allowed for observation and quantification of thinning in the transentorhinal cortex of the brain during the early stages of Alzheimer's disease. Located in the temporal lobe of the brain, the transentorhinal cortex has been believed to be the first area impacted by Alzheimer's disease; however, until now, this was only able to be shown in autopsy results.
The transentorhinal cortex is shown as a pair of triangulated surfaces; the curved white lines represent cortical columns, which are used to accurately estimate thickness. Credit: Daniel Tward, UCLA.
MuST Program Simplifies Predictions of Material Properties
XSEDE ECSS scientist a leader in development of open-source tool for engineering new substances
Materials science gives us substances with novel properties that enable new technologies. But engineering these materials can take tremendous computing power. An international collaboration in which a scientist in XSEDE's Extended Collaborative Support Service (ECSS) played a leading role has developed MuST, a new, open-source supercomputing code that radically reduces the complexity of the calculations. MuST—named for the "multiple scattering theory" on which it's based—makes it possible to simulate samples of material large enough for real-world relevance in much less time.
Yang Wang, computational scientist at PSC/ XSEDE ECSS consultant who helped develop MuST.
Getting to the Core of the HIV Replication
HIV-1 viral capsid simulations on XSEDE-allocated systems uncover nucleotide entry mechanism
Viruses lurk in the grey area between the living and the nonliving, according to scientists. Like living things, they replicate but they don't do it on their own. The HIV-1 virus, like all viruses, needs to hijack a host cell through infection in order to make copies of itself. Supercomputer simulations supported by XSEDE have helped uncover the mechanism for how the HIV-1 virus imports into its core the nucleotides it needs to fuel DNA synthesis, a key step in its replication. It's the first example found where a virus performs an activity such as recruiting small molecules from a cellular environment into its core to conduct a process beneficial for its life cycle.
The HIV-1 virus has evolved a way to import into its core the nucleotides it needs to fuel DNA synthesis. Credit: Xu, et al.
Program Announcements
NCSA's Delta System to be Allocable by XSEDE this Summer
Delta, NCSA's newest supercomputer, is expected to be available for allocation via XSEDE starting in June 2021 for projects beginning in August 2021. The new system, which will be the most performant GPU computing resource in NSF's portfolio, seeks to combine cutting-edge GPUs with advanced research computing CPU architectures to meet large memory demands and enable innovation.
Researchers and Gateways looking to expand their use of GPU supercomputing are encouraged to begin preparing proposals now. Read more about Delta, including specifications, at the link below.
XSEDE Cyberinfrastructure Integration (XCI) Updates
The XSEDE Cyberinfrastructure Integration (XCI) team plans to transition the XSEDE web single sign-on (SSO) login service in April, which will require users using XSEDE credentials to login with multi-factor authentication (MFA). The Pegasus team and XSEDE are looking for interested volunteer XSEDE SPs and XSEDE-allocated researchers or Science Gateway developers to participate in a pilot over the next few months to make scientific workflow capabilities more accessible on XSEDE.
Community Announcements
Register by June 9 for Gateway Focus Week
Gateway Focus Week, offered by the Science Gateways Community Institute (SGCI), is an intensive workshop designed for innovative research teams to work together on producing a strong sustainability plan. The full Focus Week curriculum is now offered in a new format: online, over the course of two weeks. Register by June 9 to join the next session, taking place June 14-24, 2021. Attendees may choose to either attend the full workshop or attend sessions "a la carte."
PEARC21 Call for Participation
ACM PEARC21 Conference — Evolution Across All Dimensions will take place virtually from July 18-22, 2021 and will explore the current practice and experience in advanced research computing including workforce development, training, diversity, applications and software, and systems and software. 
Submission Deadlines:
Tutorials and Workshops: February 9, 2021
Full Papers: March 9, 2021
Short Papers: April 13, 2021
Invited resubmissions: April 20, 2021
Panels: May 9, 2021
Birds of a Feather: May 9, 2021
Posters: May 16, 2021
Visualizations: May 23, 2021
Register Today for GlobusWorld, May 12-14, 2021
GlobusWorld brings together researchers, systems administrators, developers, and IT leaders from top computing centers, labs, and universities. The event is designed to provide new insights into managing research data and storage at scale, as well as building and using cutting-edge applications, portals, and gateways. This year's event will be virtual in light of the COVID-19 pandemic. Attendance is free but registration is required.
Upcoming Dates and Deadlines