Chemists use blockchain to simulate more than 4 billion chemical reactions essential to the origins of life

Cryptocurrency is typically “mined” via blockchain by having a computer solve a complex math problem in exchange for cryptocurrency tokens. But in research published in the journal Chemistry A team of chemists repurposed this process, asking computers to generate the largest ever network of chemical reactions that could have given rise to prebiotic molecules on early Earth.

This work indicates that at least some primitive forms of metabolism could have emerged without the involvement of enzymes, and shows the potential for using blockchain to solve problems outside of the financial sector that would otherwise require the use of supercomputers expensive and difficult to access.

“At this point, we can say that we have exhaustively searched for all possible combinations of chemical reactivity that scientists believe were operative on the early Earth,” says lead author Bartosz A. Grzybowski of the Institute Korean Institute of Basic Sciences and the Polish Academy of Sciences.

To generate this network, the researchers chose a set of starting molecules likely present on early Earth, including water, methane and ammonia, and established rules for the reactions that could occur between different types of molecules. . They then translated this information into a language that computers could understand and used blockchain to calculate the reactions that would occur during multiple expansions of a giant reaction network.

“The computer takes the primordial molecules and the accepted prebiotic chemicals. We coded them into the machine, and then we released them into the world,” Grzybowski says.

Grzybowski’s team worked with chemists and computer scientists at Allchemy, a company that uses AI to plan chemical synthesis, to generate the network using Golem, a platform that orchestrates parts of the calculations on hundreds of computers around the world, which receive cryptocurrency in exchange. for the calculation time.

The resulting network, called NOEL for Network of Early Life, started with more than 11 billion reactions, which the team narrowed down to 4.9 billion plausible reactions. NOEL contains parts of well-known metabolic pathways like glycolysis, close mimics of the Krebs cycle, which organisms use to generate energy, and syntheses of 128 simple biotic molecules like sugars and amino acids.

Interestingly, of the 4.9 billion reactions generated, only hundreds of reaction cycles could be described as “self-replicating,” meaning that molecules produce additional copies of themselves. Self-replication has been postulated to be central to the emergence of life, but the vast majority of its known manifestations require complex macromolecules such as enzymes.

“Our results mean that with only small molecules present, self-amplification is a rare event. I do not believe that this type of self-replication was operational on the early Earth, before the formation of larger molecular structures “, explains Grzybowski. “We see the emergence of primitive metabolism, but we don’t see self-replication, so perhaps self-replication arose later in evolution.”

“If you asked me two years ago, I would think it would take us years for this type of work,” Grzybowski says. “But for a fraction of the cost, in two or three months we completed a task of 10 billion reactions, 100,000 times larger than before.”

This work not only advances what we know about ancient prebiotic chemistry, but it also demonstrates how the science can be made more accessible to researchers at smaller universities and institutions.

“Our education system relies mainly on elite universities in the Western world. It is very difficult for developing countries to compete with these universities, because they do not have access to supercomputers,” says Grzybowski. “But if you can distribute computing in this way for a fraction of the cost, you can give other people the opportunity to play.”

While the network generated in this work was carried out on hundreds of computers around the world, Grzybowski suggests that this method can be used in institutions without having to pay cryptocurrency tokens to the computers performing the calculations.

“With a platform like Golem, you can connect your institution’s network and harness all the unused power of its computers to perform calculations,” says Grzybowski. “You could build this IT infrastructure without any capital expenditure.”

Grzybowski hopes that repurposing blockchain in this way can revolutionize the way we perform large-scale calculations across the world and change the way we view the value of cryptocurrency.

“I hope that computer scientists can figure out how to tokenize cryptocurrencies in a way that can benefit global science,” Grzybowski said. “Maybe society could be happier using cryptocurrencies, if you could tell people that by doing so we could discover new laws of biology or a new drug for cancer,” says Grzybowski.