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Scientists use quantum supercomputer to accelerate simulation of complex proteins and drive advances in quantum computing in medicine.
Researchers from Cleveland Clinic, the Japanese institute RIKEN, and IBM have taken an important step towards the future of computational chemistry by performing a simulation of complex proteins on an unprecedented molecular scale. The study managed to analyze structures containing up to 12,635 atoms, a breakthrough considered strategic for pharmaceutical and biomedical research.
The project, reported by Phys.org on May 19, utilized quantum computing resources integrated with high-performance classical supercomputers. The result drew attention because it managed to expand the size of the analyzed system by 40 times and improve precision by 210 times compared to previous approaches.
Besides the scientific impact, the advancement reinforces the potential of the quantum supercomputer to accelerate medical research, reduce laboratory calculation time, and pave the way for more precise medications in the coming years.
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Quantum supercomputer drives new phase of molecular chemistry
The study involved the use of two IBM Quantum Heron r2 processors with 156 qubits, in addition to the Fugaku and Miyabi-G supercomputers, considered world references in high-performance computing.
The combination of classical systems and quantum computing allowed scientists to perform extremely complex calculations involving billions of simultaneous chemical interactions.
The researchers focused on two important proteins:
- T4-Lysozyme, linked to the degradation of bacterial membranes
- Trypsin, an enzyme produced in the pancreas responsible for digestion
The simulations achieved molecular structures with 11,608 and 12,635 atoms in an aqueous environment, something considered very difficult for conventional computational models.
Simulation of complex proteins accelerates pharmaceutical research
The simulation of complex proteins is one of the most promising areas of modern science because it allows for a more precise understanding of how biological molecules behave.
This type of study can accelerate drug development, reduce laboratory costs, and improve the creation of personalized treatments.
In practice, proteins are involved in practically all biological processes of the human body. Any advancement in the analysis of these structures can directly impact areas such as:
- pharmaceutical development
- biotechnology
- personalized medicine
- research against degenerative diseases
- genetic and biomolecular studies
The differential of this project was precisely the ability to process a gigantic amount of chemical information simultaneously, reducing limitations present in traditional computing.
Scientists highlight a 40-fold increase in the size of simulations
One of the points that most impressed specialists was the speed of technological evolution observed by the international team.
Just four months earlier, researchers had managed to model the mini-protein Trp-cage with about 303 atoms. Now, the new work has reached systems above 12,000 atoms.
This growth demonstrates how quantum computing is rapidly advancing within computational chemistry.
According to researcher Kenneth Merz from the Cleveland Clinic, quantum systems can represent an important change for the future of chemical modeling. He notes that advances in classical computing are beginning to slow down, while the quantum area shows accelerated evolution.
The expectation of scientists is that the coming years will bring even greater gains in scale and precision.
Quantum computing gains ground in high-performance science
Quantum computing works differently from conventional computers. Instead of using only traditional bits, it works with qubits, capable of operating in multiple states simultaneously.
This allows for solving extremely complex problems much more efficiently in certain scientific tasks.
In the case of molecular chemistry, the advantage is even greater because the chemical processes themselves follow the principles of quantum mechanics. Therefore, researchers believe that quantum systems will become increasingly important for modeling natural phenomena.
The scientists involved in the study emphasize that the success of the research was only possible thanks to the integration between HPC specialists, an area focused on high-performance computing, and teams focused on quantum computing.
Institutions like the University of Tokyo and Michigan State University also contributed computational infrastructure to the project.
Quantum supercomputer still faces technical limitations
Despite significant progress, researchers acknowledge that the technology still faces important challenges.
Currently, quantum computers remain sensitive to external interferences and have limitations related to the operational stability of qubits.
Moreover, many classical algorithms still achieve superior performance in certain scientific applications.
Even so, scientists consider that the study proves that quantum computing can already offer practical utility in real research, especially when integrated with traditional supercomputers.
The work also shows that hybrid models are expected to dominate the sector in the coming years.
Technological race can transform medicine and pharmaceutical industry
The progress achieved by the international group reinforces the global race involving advanced computing, artificial intelligence, and biomedical research.
Pharmaceutical companies are closely monitoring the evolution of quantum computing because the technology can drastically reduce the time needed for the discovery of new drugs.
Among the potential future impacts are:
- faster creation of personalized treatments
- more precise molecular analyses
- reduction of costs in laboratory research
- acceleration of pharmacological tests
- more efficient identification of complex diseases
Experts believe that quantum systems could transform entire areas of science over the next decade.
The advance that brings science closer to a new computational generation
The study published on arXiv and reported by the portal Phys.org shows that quantum computing has already begun to move from the experimental field to gain concrete scientific applications.
By achieving the simulation of complex proteins with more than 12,000 atoms, scientists have demonstrated that the quantum supercomputer can open new possibilities for computational chemistry, biotechnology, and advanced medicine.
Although technical obstacles still exist, the progress recorded in just a few months shows that the technology is advancing at a rapid pace. The trend is that future generations of quantum processors will further expand molecular processing capacity, enabling scientific discoveries that today still seem distant.
With information from Phys.org.
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