LARGE-SCALE ALL-ATOM SIMULATIONS OF NEUTRAL-SOLUTE TRANSPORTERS IN CELL-LIKE ENVIRONMENTS

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For nearly four decades, the National Science Foundation (NSF) has played a leadership role in provisioning advanced cyberinfrastructure capabilities for the Nation's Science and Engineering (S&E) researchers. An important component in this investment is the leadership-class computing program that provides computational and data analytics capabilities at the largest scale to inspire transformative S&E discoveries that would not be possible otherwise. NSF's current leadership-class computing investment supports Frontera, the largest High-Performance Computing (HPC) system on a US academic campus. The Frontera system is deployed and operated by the Texas Advanced Computing Center (TACC) at the University of Texas (UT) at Austin. This travel grant will support the participation of researchers who have been awarded a computer time allocation on the Frontera system at a future Principal Investigator (PI) meeting organized by TACC. The award will also support travel for technical coordination between researchers and the Frontera project to ensure optimal and effective utilization of the Frontera system.The goal of the PI meeting is to allow Frontera research users, as well as their students, to share scientific results, exchange practical lessons-learned, and present their overall experience from using the Frontera system. In addition to research presentations, the meeting will have ample time, as well as facilitated sessions, to promote increased interaction between Frontera research users and project staff. The outcome of the PI meeting will not only enable the Frontera project to better understand and serve the scientific research community, but also build a community to better represent the unique needs of S&E research that require access to NSF leadership computing facilities. To facilitate deeper coordination beyond the PI meeting, this award will also provide travel support to enable technical coordination between the research user teams and the Frontera project.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.