Quantum simulations are making significant strides in the pharmaceutical industry, offering unprecedented accuracy in modeling complex biological systems. A notable achievement is the first quantum simulation of biological systems at a scale necessary to accurately model drug performance, achieved by a team led by Associate Professor Giuseppe Barca at the University of Melbourne. Utilizing the exascale power of the Frontier supercomputer at the Oak Ridge Leadership Computing Facility, the researchers developed software capable of predicting chemical reactions and physical properties of molecular systems comprising up to hundreds of thousands of atoms. This breakthrough allows for the study of biomolecular-scale systems with quantum-level accuracy for the first time, enabling the observation and understanding of these systems in unprecedented detail. This is crucial for improving the evaluation of traditional drugs and designing new therapeutics that interact more effectively with target biological systems. news-medical.net
The implications of this advancement are profound. Currently, over 80 percent of disease-causing proteins cannot be treated with existing drugs, and only two percent work with known drugs. Advanced quantum mechanics and high-performance computing broaden the computational toolset for drug discovery, providing unprecedented levels of speed and accuracy at biologically relevant scales. Importantly, they also provide insights and capabilities previously not possible with traditional computational chemistry to unlock new ways of modulating targets of therapeutic interest and expand the number of disease targets for which effective therapies are available. news-medical.net
The development of quantum simulations has led to the creation of more effective mRNA-based vaccines by accurately predicting the 3D structures of mRNA molecules, enhancing their stability and efficacy.