An Unprecedented Supercomputer Simulation Reveals Deep Insights for Drug Development.
Researchers have achieved a groundbreaking molecular dynamics simulation, 1,000 times larger and faster than any previous state-of-the-art simulation. This accomplishment was made possible by a code developed on Australia’s top supercomputers, Setonix and Gadi, and then scaled on the world’s most powerful supercomputer, Frontier.
Modern drug design requires modelling large proteins (up to 10,000 atoms) and matching them with small molecules to block their function. Barca’s team used Pawsey’s Setonix, National Computational Infrastructure‘s Gadi, Oak Ridge National Laboratory‘s Summit and Frontier supercomputers to overcome these limitations, developing the Extreme-scale Electronic Structure System (EXESS), a molecular dynamics code for exascale machines. This software uses thousands of GPUs for accurate quantum calculations on large systems.
Implications for Drug Testing
Cost Reduction: Aims to significantly cut down the high costs of laboratory testing, which make up about 50% of drug development expenses. Time Efficiency: HPC accelerates drug discovery, allowing faster simulation and testing of drug interactions. Accuracy: Quantum mechanical properties in the models provide accuracy comparable to physical experiments, reducing false leads. Industry Applications: The project’s success led to QDX, using advanced technology to tackle drug discovery challenges for major pharmaceutical companies.
Congratulations to Prof Barca and his team for setting a new world record for quantum chemical calculations.
Read more: https://bit.ly/3WtAANu
Project Leader.
