Understanding how molecules interact at the atomic level is essential to generating breakthroughs in areas such as drug discovery, fighting climate change and advancing materials science. To accelerate these crucial developments, scientists need the ability to accurately simulate molecules in software in order to study their properties and interactions. In 2022, improvements in quantum hardware and software will allow these simulations to happen in important areas for the first time, paving the way for a new era in molecular science.
Quantum computers can achieve extremely high levels of computational power by exploiting the unique properties of “superposition” and “entanglement” that occur at the atomic scale. Conventional computers encode data as 1s and 0s; quantum bits – or qubits – can exist as 1s, 0s or both states simultaneously, allowing for the exponentially greater computing power essential for modelling complex molecules.
Today, quantum systems can simulate molecules with two electrons, but improvements in 2022 will allow for simulations of up to eight electrons, opening the door to scientifically interesting molecules such as water and carbon dioxide. This is an important step in helping scientists tackle pressing challenges including extending the life of batteries, making solar panels more efficient and mitigating climate change.
Simulating chemical reactions in software reduces the need for real-world testing, which in turn massively accelerates scientific progress. In drug development, for example, scientists must first identify molecules with a set of desired properties, such as the ability to bind with proteins. Powerful quantum computers could quickly screen billions of molecules to identify suitable candidates for clinical trials, speeding results and increasing the chance of success.
Water may be the most familiar molecule in the world and it is directly involved in important chemical reactions such as photosynthesis. Its ability to dissolve numerous other molecules means it is also considered a “universal solvent” and it has a direct impact on the ability of drugs to reach their targets in the body. To produce a qualitatively correct model of water, scientists need to be able to simulate at least four electrons, and this should be possible with quantum computers in 2022.
CO2 and ethylene also require at least four electrons for molecular simulation and, like water, are key to several areas of scientific inquiry. A deeper understanding of CO2 should provide critical insights that will allow scientists to mitigate the problem of global warming. Simulating ethylene, meanwhile, will mark an important step towards the accurate simulation of polymers, which is crucial in materials development.
Systems with six or eight electrons are also of interest to the molecular-science communities. Simulating nitrogen gas, for example, could help us understand a process known as nitrogen fixation, in which nitrogen is converted to ammonia. This is extremely important for agriculture and the development of safer, more effective fertilisers. Nitrogen’s molecular structure requires the simulation of at least six electrons, which next year should be possible using quantum computers.
A final example is silicon, which requires the simulation of at least eight electrons. Silicon is the foundation for semiconductor chips, so better modelling here could help to eke out further performance gains for microprocessors. It is also the major material for building solar cells, and simulation will be key to making more efficient solar panels for green energy use. This, too, should be possible using quantum computers in 2022.
Conventional computers have allowed for huge advances in scientific discovery, but the slowing of Moore’s Law means those traditional systems will be unable to drive the complex programs needed for big breakthroughs in the future. Quantum computers promise vastly greater power, and in 2022, they will support important chemical breakthroughs for the first time.
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This article was originally published by WIRED UK
