Frontera NSFPhoto courtesy of TACC

The York Lab is among first cohort of researchers to gain access to the fastest academic supercomputer in the world.

The York Lab at the Laboratory for Biomolecular Simulation Research at Rutgers, along with the RCSB Protein Data Bank, are part of the Rutgers COVID Research Alliance, an integral component of the Rutgers Center for COVID-19 Response and Pandemic Preparedness (CCRP2) and the RBHS Institute for Infectious and Inflammatory Diseases (I3D).

The York Lab specializes in the development of high-performance computational tools for drug discovery, and in particular, GPU-accelerated free energy methods in the AMBER molecular simulation software suite [J. Chem. Inf. Model. 58, 2043 (2018); 59, 3128 (2019)] used worldwide for prediction of ligand-protein binding affinities for lead optimization. They have recently made several breakthroughs that have enabled robust, accurate prediction of the relative ligand binding affinities of libraries of compounds to their protein targets. Together with the rapidly growing body of structural and fragment screening data, they are engaged in lead refinement efforts of Mpro inhibitors and the development of new stand-alone high-performance tools to inform precision medicine therapies. The York Lab will fast-track these tools into the AMBER software package and make immediately available to a broad scientific community.

This research will be greatly accelerated by the recent allocation award that provides the York Lab access to the world's most powerful academic supercomputer: Frontera. The York Lab project was among an elite set of 49 chosen to be awarded allocations on the new NSF-funded Leadership-class computer system designed to be used by the most experienced academic computational scientists in the nation. More information is highlighted here.



Frontera is a National Science Foundation (NSF)-funded leadership-class computer system designed to be used by the most experienced academic computational scientists in the nation. In 2018, NSF awarded TACC a $60 million grant to design and build the system, and another $60 million to operate the system for five years. Frontera was deployed in September 2019 and since last fall, teams of early users — selected by NSF or granted discretionary access to the system — have successfully used Frontera for science." Computation and data-analytics are now an integral part of the scientific discovery workflow for many fields of science and engineering," said Edward Walker, Program Director in the NSF Office of Advanced Cyberinfrastructure. "The Frontera system, as well as the expert team assembled to support the scientists using the system, serves as an important instrument for the nation. NSF funded Frontera to inspire new transformative ideas and explorations, and to shed light on fundamental scientific discoveries that would not be possible otherwise.

"We're excited by the strength of the applications and the breadth of science that Frontera will support," said Tommy Minyard, TACC Director of Advanced Computing Systems.