LLNL-led team awarded Best Paper at SC19 for modeling cancer-causing protein interactions

A panel of judges at the International Conference for High Performance Computing, Networking, Storage and Analysis (SC19) on Thursday awarded a multi-institutional team led by Lawrence Livermore National Laboratory computer scientists with the conference's Best Paper award. The paper, entitled "Massively Parallel Infrastructure for Adaptive Multiscale Simulations: Modeling RAS Initiation Pathway for Cancer," describes the workflow driving a first-of-its-kind multiscale simulation on predictively modeling the dynamics of RAS proteins -- a family of proteins whose mutations are linked to more than 30 percent of all human cancers -- and their interactions with lipids, the organic compounds that help make up cell membranes. Developed as part of the Pilot 2 project in the Joint Design of Advanced Computing for Cancer program, a collaboration between the Department of Energy (DOE) and National Cancer Institute (NCI), the research resulted in a Multiscale Machine-Learned Modeling Infrastructure (MuMMI) that investigators found was scalable to next-generation heterogenous supercomputers such as LLNL's Sierra and Oak Ridge's Summit. Working for more than two years on the pilot project, which is funded by the National Nuclear Security Administration's Advanced Simulation and Computing program, the multidisciplinary team, composed of more than 20 computational scientists, biophysicists, chemists and statisticians from LLNL, Los Alamos National Laboratory, NCI/Frederick National Laboratory for Cancer Research, Oak Ridge National Laboratory (ORNL) and IBM, ran nearly 120,000 simulations on Sierra, using 5.6 million GPU hours of compute time and generating a massive 320 terabytes of data. "I can't begin to describe how happy I am for our team -- it's been a lot of hard work, and to have it recognized at this level is just amazing," said Francesco Di Natale, LLNL computer scientist and the paper's lead author.