Sometimes softwares and algorithms are developed with no clear application in mind. This fact makes it hard for some consumers to understand the function of the product meaning that less people will pay attention to it if it does not explicitly state that the software in development will cater to a certain field (in this case chemistry as well as some sub-sections under biology).
Keeping this in mind, researchers from ETH Zurich and Microsoft Research created a specific application for a new algorithm in quantum computers. The scientists demonstrated, and were able to evaluate, a complex chemical reaction using a quantum computer. Their research was published in the journal of science PNAS.
The actual feature that the scientists created was an application that can help to visualize and calculate the components of a specific chemical reaction with amazing precision. This can be applied to chemistry as well as biology since chemical reactions are happening in our bodies all day, every day. The computer, moreover, must fit one criterion in order to be able to perform this function: the quantum computer must be a moderate size or larger. Meaning that the computer can’t be too small otherwise you may receive results that are nowhere near the truth. This is a small price to pay for an astounding feature that may be able to solve existing mysteries about certain chemical reactions.
What reaction did they team demonstrate? The team actually chose one of the most complex reactions: a biochemical reaction involving a particularly extraordinary enzyme known as nitrogenase. The team chose this since it is unknown exactly how the enzyme works. All they know is that the enzyme is what helps certain microorganisms to split nitrogen molecules in the atmosphere in order to create other compounds with the single nitrogen atoms.
An important thing to remember is that there are existing softwares that can predict the behavior of simple atoms and molecules precisely, but the key word there is “simple.” Nobody was ever able to track complex molecules using computers before. Thanks to the scientists, that is now a possibility.
Complexity of enzymes and molecules comes down to the electrons. If more electrons interact with one another then the reaction is more complex. On the other hand, if only a few electrons interact with each other, then the reaction is less complex. Existing methods for evaluating reactions can track up to approximately 50 interacting electrons at one time, but the new software needs to be able to track far more than that since the nitrogenase enzyme has way more than 50 electrons interacting at one time during the reaction.
Since the new algorithm is so demanding, it needs to have quite a lot of computing power in the form of qubits (considering the fact that it is a quantum computer), especially if the calculations are to be completed quickly. The researchers know that existing quantum computers with 100 to 200 qubits will be able to perform complex reaction calculations within a few days which can be a long time when you need your work done fast.
The software is still being developed but chemists have high hopes for it to be able to solve many mysteries. But more importantly, the scientists were able to prove to the world that quantum computers can be used to deliver scientifically relevant data and results.