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According to the official website of the University of Melbourne, Australia, a team led by Associate Professor Giuseppe Baca, a theorist and high-performance computing expert at the university, has achieved quantum simulation of biological systems for the first time, at a scale sufficient to accurately simulate drug performance. The team used the computing power of the US "Frontier" supercomputer to develop new software that can accurately predict the chemical reactions and physical properties of molecular systems composed of up to hundreds of thousands of atoms, provide highly accurate predictions of molecular behavior, and set a new benchmark for computational chemistry.

The project brings together expertise in chemistry, drug discovery, quantum mechanics and supercomputing, and is a collaboration between Oak Ridge National Laboratory, AMD and technology startup QDX.

This groundbreaking research took more than four years and was the first to enable the study of biomolecular systems with quantum precision.This simulation capability allows scientists to observe and understand these systems in unprecedented detail and is critical for improving the evaluation of traditional drugs and designing new therapeutics that interact more effectively with target biological systems.

This breakthrough allows scientists to simulate the behavior of drugs with an accuracy comparable to that of physical experiments. Scientists can now observe not only the movement of drugs, but also their quantum mechanical properties over time in biological systems, such as the breaking and forming of bonds. This is crucial for evaluating the feasibility of drugs and designing new treatments.

Currently, more than 80% of disease-causing proteins have no known drugs to treat them.Advanced quantum mechanics and high-performance computing have broadened the computational toolset for drug discovery, providing unprecedented speed and accuracy at biologically relevant scales. Importantly, they have also provided insights and capabilities previously unattainable with traditional computational chemistry, opening new ways to modulate therapeutic targets and expanding the number of target diseases that can be effectively treated.

New research translates groundbreaking scientific advances into a powerful and user-friendly platform that accelerates and enhances the drug discovery process, opening the door to innovative treatments.

The breakthrough of simulating biomolecular systems with quantum precision and accurately predicting the chemical reactions and physical properties of molecular systems is of great significance to the development of new drugs. Generally speaking, it takes more than ten years or even decades for a new drug to be discovered, approved and put on the market. People have been looking for more efficient drug development tools to reduce the risks of new drug development and improve the efficiency of drug development. This time, this research that connects the chain from basic research to market application has opened the door to innovative treatments. It can provide us with more imaginative treatment options. Perhaps the key to conquering intractable diseases lies in these quantum simulations. (Zhang Mengran)