Applying quantum computers to chemistry is what will truly define a quantum device, at least according to computer scientist from ETH Zurich and Microsoft Research. For this the researchers mean solving problems that are currently too complex for classical supercomputers. The test they have in mind is calculating the reaction mechanism of the enzyme nitrogenase.
Currently no machine has been developed that is capable of unraveling the reaction. However, what a future machine will need to do has now been scoped out. Professors Markus Reiher and Matthias Troyer have used simulations to outline precisely how a complex chemical reaction can be calculated with the help of a quantum computer. For this task a quantum computer will need to be of a “moderate size,” something far more complex and powerful than a classical supercomputer.
Quantum computing
Quantum computing use elements of quantum mechanics to complete what are currently impossible calculations in a fraction of a second. In contrast to classic binary computers, a quantum computer will have bits of ‘0’ or ‘1’ occurring at the same time (here quantum computer use a “qubit” — a quantum bit, an analog to the bits in a standard computer). Via this quantum computers can harness the power of atoms and molecules in the quantum realm to perform advanced memory and processing tasks.
Standard computers can calculate the behavior of simple molecules; but something like the nitrogenase enzyme is simply too complex. This is due to many electrons interacting with each other within the molecule, which happens over relatively long distances and would require highly sophisticated the computations.
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What is nitrogenase?
Nitrogenase is an enzyme responsible for catalyzing nitrogen fixation, which is the reduction of nitrogen (N2) to ammonia (NH3) and a process vital to sustaining life on Earth. Through the enzyme known as a nitrogenase, some microorganisms are able to split atmospheric nitrogen molecules in order to create chemical compounds with single nitrogen atoms.
According to the researchers, a hypothetical quantum computer with just 100 to 200 qubits will, in theory, be able to compute complex subproblems within a few days, such as the step-by-step process of the nitrogenase reaction. This is someway off since existing experimental quantum computers use on the order of 20 rudimentary qubits.
Many computing and technology firms are exploring the future possibilities of quantum computing. For example, the company Accenture are working with the quantum software firm 1QBit to collaborate with the U.S.-based biotechnology company Biogen to develop a quantum-enabled molecular comparison application. This is a step towards utilizing quantum computing for advanced drug discovery, as Digital Journal has reported.
Meanwhile the ETH Zurich model has been published in the Proceedings of the National Academy of Sciences, in a paper titled “Elucidating reaction mechanisms on quantum computers.”
