How life began is one of the most compelling questions humanity ever asked. Atoms and molecules, driven by nothing more than unthinking chemical processes, somehow became the complex, reproductive organisms that we see roaming the Earth today. Somehow, they became us.

Those tiny baby steps at the start of life, when some unknown molecule somehow became self replicating, for example, hold the key to understanding how life began and how likely it is to have sprouted throughout the Universe.

Martin Hanczyc, from the University of Southern Denmark, has dedicated his professional life to this area of study. His popular TED Talk from 2011 is a great discussion of the blurred line between life and non-life.

Now, using a new computational approach to mapping how simple molecules like hydrogen cyanide become more complex, he's hoping to find those first chemicals that bridged the divide and became living.

"Hydrogen cyanide is a very simple molecule with only three atoms […] but it can combine with other things to make more complicated molecules," he explains. "Some of those molecules have a complexity like the molecules found in biology, so if you need a starting material to build the biochemistry of a cell, that's a good place to start."

In particular, hydrogen cyanide has been previously shown to play a part in the creation of adenine, one of the building blocks of DNA and RNA. An adenine-creation pathway was first demonstrated in the 60s, but the probability that hydrogen cyanide will naturally lead to a biologically important molecule is not well-known.

"We don't know the whole reaction landscape," says Hanczyc. "Understanding the larger landscape […] gives us a more intuitive sense about how likely it is that hydrogen cyanide can give rise to something biologically relevant."

That knowledge is important because hydrogen cyanide is found across the universe. If there are hundreds of different ways for hydrogen cyanide to help produce adenine, then maybe this building block for life is being created on those far off exoplanets discovered by Kepler.

To help discover those possible pathways, Hanczyc turned to mathematics. For the past two years, he has been working with Daniel Merkle of the Department of Mathematics and Computer Science at the University of Southern Denmark.

Using mathematical models, Merkle is able to map the trillions of different possible molecules and pathways that can arise when hydrogen cyanide is left to react. By comparing that map with experimental results from Hanczyc's lab, Merkle can narrow down the field and then begin to identify interesting patterns in the data.

"When hydrogen cyanide reacts [there are] a trillion possible different molecules," says Merkle. "We ask [the question] is there a structural [mathematical] property that's interesting from a chemistry point of view."

For example, if one of the molecules generated by the model has a mathematical property similar to self-replication, this might be a candidate for further experimentation in the lab. The approach, detailed by Hanczyc in a keynote speech at the European Conference on Artificial Life in Taormina, Italy, on September 5 helps target the research toward potential pre-cursors to life.

"Life started from a chaotic state, so how to organize things? Having chemical reactions that reinforce themselves is one way of doing this. But these types of reactions in reality are very difficult to find," says Hanczyc. "We need new tools to understand the complexity of the [chemical] systems that we need to make in order to answer these scientific questions."

So-called "generative chemistry," where mathematicians provide a menu for experimentalists to focus their efforts, could well be one of the new tools that helps us better understand the origins of life.

And if Hanczyc and Merkle find a hydrogen cyanide reaction product that self-replicates, it might suggest that somewhere in the masses of hydrogen cyanide across the universe, a little self-replicating chemical is taking the first steps toward life.